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895 lines
22 KiB
895 lines
22 KiB
log started: Thu Apr 28 11:03:12 2022 |
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Log file: ./leap.log |
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>> # |
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>> # ----- leaprc for loading the general Amber Force field. |
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>> # This file is mostly for use with Antechamber |
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>> # |
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>> # load atom type hybridizations |
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>> # |
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>> addAtomTypes { |
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>> { "h1" "H" "sp3" } |
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>> { "h2" "H" "sp3" } |
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>> { "h3" "H" "sp3" } |
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>> { "h4" "H" "sp3" } |
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>> { "h5" "H" "sp3" } |
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>> { "ha" "H" "sp3" } |
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>> { "hc" "H" "sp3" } |
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>> { "hn" "H" "sp3" } |
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>> { "ho" "H" "sp3" } |
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>> { "hp" "H" "sp3" } |
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>> { "hs" "H" "sp3" } |
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>> { "hw" "H" "sp3" } |
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>> { "hx" "H" "sp3" } |
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>> { "o" "O" "sp2" } |
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>> { "o2" "O" "sp2" } |
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>> { "oh" "O" "sp3" } |
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>> { "op" "O" "sp3" } |
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>> { "oq" "O" "sp3" } |
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>> { "os" "O" "sp3" } |
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>> { "ow" "O" "sp3" } |
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>> { "c" "C" "sp2" } |
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>> { "c1" "C" "sp2" } |
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>> { "c2" "C" "sp2" } |
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>> { "c3" "C" "sp3" } |
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>> { "ca" "C" "sp2" } |
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>> { "cc" "C" "sp2" } |
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>> { "cd" "C" "sp2" } |
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>> { "ce" "C" "sp2" } |
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>> { "cf" "C" "sp2" } |
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>> { "cg" "C" "sp2" } |
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>> { "ch" "C" "sp2" } |
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>> { "cp" "C" "sp2" } |
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>> { "cq" "C" "sp2" } |
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>> { "cu" "C" "sp2" } |
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>> { "cv" "C" "sp2" } |
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>> { "cx" "C" "sp2" } |
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>> { "cy" "C" "sp2" } |
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>> { "cz" "C" "sp2" } |
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>> { "n" "N" "sp2" } |
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>> { "n1" "N" "sp2" } |
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>> { "n2" "N" "sp2" } |
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>> { "n3" "N" "sp3" } |
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>> { "n4" "N" "sp3" } |
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>> { "na" "N" "sp2" } |
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>> { "nb" "N" "sp2" } |
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>> { "nc" "N" "sp2" } |
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>> { "nd" "N" "sp2" } |
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>> { "ne" "N" "sp2" } |
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>> { "nf" "N" "sp2" } |
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>> { "nh" "N" "sp2" } |
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>> { "ni" "N" "sp2" } |
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>> { "nj" "N" "sp2" } |
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>> { "nk" "N" "sp3" } |
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>> { "nl" "N" "sp3" } |
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>> { "nm" "N" "sp2" } |
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>> { "nn" "N" "sp2" } |
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>> { "no" "N" "sp2" } |
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>> { "np" "N" "sp3" } |
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>> { "nq" "N" "sp3" } |
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>> { "s" "S" "sp2" } |
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>> { "s2" "S" "sp2" } |
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>> { "s3" "S" "sp3" } |
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>> { "s4" "S" "sp3" } |
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>> { "s6" "S" "sp3" } |
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>> { "sh" "S" "sp3" } |
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>> { "sp" "S" "sp3" } |
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>> { "sq" "S" "sp3" } |
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>> { "ss" "S" "sp3" } |
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>> { "sx" "S" "sp3" } |
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>> { "sy" "S" "sp3" } |
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>> { "p2" "P" "sp2" } |
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>> { "p3" "P" "sp3" } |
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>> { "p4" "P" "sp3" } |
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>> { "p5" "P" "sp3" } |
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>> { "pb" "P" "sp3" } |
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>> { "pc" "P" "sp3" } |
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>> { "pd" "P" "sp3" } |
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>> { "pe" "P" "sp3" } |
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>> { "pf" "P" "sp3" } |
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>> { "px" "P" "sp3" } |
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>> { "py" "P" "sp3" } |
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>> { "f" "F" "sp3" } |
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>> { "cl" "Cl" "sp3" } |
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>> { "br" "Br" "sp3" } |
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>> { "i" "I" "sp3" } |
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>> } |
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>> # |
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>> # Load the general force field parameter set. |
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>> # |
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>> gaff = loadamberparams gaff.dat |
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Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat |
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Reading title: |
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AMBER General Force Field for organic molecules (Version 1.81, May 2017) |
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> |
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> SLV = loadmol2 water_mod.mol2 |
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Loading Mol2 file: ./water_mod.mol2 |
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Reading MOLECULE named SLV |
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> loadamberparams water.frcmod |
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Loading parameters: ./water.frcmod |
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Reading force field modification type file (frcmod) |
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Reading title: |
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Remark line goes here |
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> check SLV |
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Checking 'SLV'.... |
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Checking parameters for unit 'SLV'. |
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Checking for bond parameters. |
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Checking for angle parameters. |
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Unit is OK. |
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> saveoff SLV water.lib |
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Creating water.lib |
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Saving SLV. |
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Building topology. |
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Building atom parameters. |
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> saveamberparm SLV water.parmtop water.inpcrd |
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Checking Unit. |
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Building topology. |
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Building atom parameters. |
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Building bond parameters. |
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Building angle parameters. |
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Building proper torsion parameters. |
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Building improper torsion parameters. |
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total 0 improper torsions applied |
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Building H-Bond parameters. |
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Incorporating Non-Bonded adjustments. |
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Not Marking per-residue atom chain types. |
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Marking per-residue atom chain types. |
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(Residues lacking connect0/connect1 - |
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these don't have chain types marked: |
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res total affected |
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SLV 1 |
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) |
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(no restraints) |
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> savepdb SLV water_gaff.pdb |
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Writing pdb file: water_gaff.pdb |
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> quit |
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Quit |
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Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. |
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log started: Thu Apr 28 11:05:25 2022 |
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Log file: ./leap.log |
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>> # |
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>> # ----- leaprc for loading the general Amber Force field. |
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>> # This file is mostly for use with Antechamber |
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>> # |
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>> # load atom type hybridizations |
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>> # |
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>> addAtomTypes { |
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>> { "h1" "H" "sp3" } |
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>> { "h2" "H" "sp3" } |
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>> { "h3" "H" "sp3" } |
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>> { "h4" "H" "sp3" } |
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>> { "h5" "H" "sp3" } |
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>> { "ha" "H" "sp3" } |
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>> { "hc" "H" "sp3" } |
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>> { "hn" "H" "sp3" } |
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>> { "ho" "H" "sp3" } |
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>> { "hp" "H" "sp3" } |
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>> { "hs" "H" "sp3" } |
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>> { "hw" "H" "sp3" } |
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>> { "hx" "H" "sp3" } |
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>> { "o" "O" "sp2" } |
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>> { "o2" "O" "sp2" } |
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>> { "oh" "O" "sp3" } |
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>> { "op" "O" "sp3" } |
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>> { "oq" "O" "sp3" } |
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>> { "os" "O" "sp3" } |
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>> { "ow" "O" "sp3" } |
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>> { "c" "C" "sp2" } |
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>> { "c1" "C" "sp2" } |
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>> { "c2" "C" "sp2" } |
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>> { "c3" "C" "sp3" } |
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>> { "ca" "C" "sp2" } |
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>> { "cc" "C" "sp2" } |
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>> { "cd" "C" "sp2" } |
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>> { "ce" "C" "sp2" } |
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>> { "cf" "C" "sp2" } |
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>> { "cg" "C" "sp2" } |
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>> { "ch" "C" "sp2" } |
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>> { "cp" "C" "sp2" } |
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>> { "cq" "C" "sp2" } |
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>> { "cu" "C" "sp2" } |
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>> { "cv" "C" "sp2" } |
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>> { "cx" "C" "sp2" } |
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>> { "cy" "C" "sp2" } |
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>> { "cz" "C" "sp2" } |
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>> { "n" "N" "sp2" } |
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>> { "n1" "N" "sp2" } |
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>> { "n2" "N" "sp2" } |
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>> { "n3" "N" "sp3" } |
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>> { "n4" "N" "sp3" } |
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>> { "na" "N" "sp2" } |
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>> { "nb" "N" "sp2" } |
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>> { "nc" "N" "sp2" } |
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>> { "nd" "N" "sp2" } |
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>> { "ne" "N" "sp2" } |
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>> { "nf" "N" "sp2" } |
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>> { "nh" "N" "sp2" } |
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>> { "ni" "N" "sp2" } |
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>> { "nj" "N" "sp2" } |
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>> { "nk" "N" "sp3" } |
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>> { "nl" "N" "sp3" } |
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>> { "nm" "N" "sp2" } |
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>> { "nn" "N" "sp2" } |
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>> { "no" "N" "sp2" } |
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>> { "np" "N" "sp3" } |
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>> { "nq" "N" "sp3" } |
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>> { "s" "S" "sp2" } |
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>> { "s2" "S" "sp2" } |
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>> { "s3" "S" "sp3" } |
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>> { "s4" "S" "sp3" } |
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>> { "s6" "S" "sp3" } |
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>> { "sh" "S" "sp3" } |
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>> { "sp" "S" "sp3" } |
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>> { "sq" "S" "sp3" } |
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>> { "ss" "S" "sp3" } |
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>> { "sx" "S" "sp3" } |
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>> { "sy" "S" "sp3" } |
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>> { "p2" "P" "sp2" } |
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>> { "p3" "P" "sp3" } |
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>> { "p4" "P" "sp3" } |
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>> { "p5" "P" "sp3" } |
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>> { "pb" "P" "sp3" } |
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>> { "pc" "P" "sp3" } |
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>> { "pd" "P" "sp3" } |
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>> { "pe" "P" "sp3" } |
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>> { "pf" "P" "sp3" } |
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>> { "px" "P" "sp3" } |
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>> { "py" "P" "sp3" } |
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>> { "f" "F" "sp3" } |
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>> { "cl" "Cl" "sp3" } |
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>> { "br" "Br" "sp3" } |
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>> { "i" "I" "sp3" } |
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>> } |
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>> # |
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>> # Load the general force field parameter set. |
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>> # |
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>> gaff = loadamberparams gaff.dat |
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Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat |
|
Reading title: |
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AMBER General Force Field for organic molecules (Version 1.81, May 2017) |
|
> |
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> SLV = loadmol2 water_mod.mol2 |
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Loading Mol2 file: ./water_mod.mol2 |
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Reading MOLECULE named SLV |
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> loadamberparams water.frcmod |
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Loading parameters: ./water.frcmod |
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Reading force field modification type file (frcmod) |
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Reading title: |
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Remark line goes here |
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> check SLV |
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Checking 'SLV'.... |
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Checking parameters for unit 'SLV'. |
|
Checking for bond parameters. |
|
Checking for angle parameters. |
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Unit is OK. |
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> saveoff SLV water.lib |
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Saving SLV. |
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Building topology. |
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Building atom parameters. |
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> saveamberparm SLV water.parmtop water.inpcrd |
|
Checking Unit. |
|
Building topology. |
|
Building atom parameters. |
|
Building bond parameters. |
|
Building angle parameters. |
|
Building proper torsion parameters. |
|
Building improper torsion parameters. |
|
total 0 improper torsions applied |
|
Building H-Bond parameters. |
|
Incorporating Non-Bonded adjustments. |
|
Not Marking per-residue atom chain types. |
|
Marking per-residue atom chain types. |
|
(Residues lacking connect0/connect1 - |
|
these don't have chain types marked: |
|
|
|
res total affected |
|
|
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SLV 1 |
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) |
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(no restraints) |
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> savepdb SLV water_gaff.pdb |
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Writing pdb file: water_gaff.pdb |
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> quit |
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Quit |
|
|
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Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. |
|
log started: Thu Apr 28 11:07:08 2022 |
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|
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Log file: ./leap.log |
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>> # |
|
>> # ----- leaprc for loading the general Amber Force field. |
|
>> # This file is mostly for use with Antechamber |
|
>> # |
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>> # load atom type hybridizations |
|
>> # |
|
>> addAtomTypes { |
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>> { "h1" "H" "sp3" } |
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>> { "h2" "H" "sp3" } |
|
>> { "h3" "H" "sp3" } |
|
>> { "h4" "H" "sp3" } |
|
>> { "h5" "H" "sp3" } |
|
>> { "ha" "H" "sp3" } |
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>> { "hc" "H" "sp3" } |
|
>> { "hn" "H" "sp3" } |
|
>> { "ho" "H" "sp3" } |
|
>> { "hp" "H" "sp3" } |
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>> { "hs" "H" "sp3" } |
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>> { "hw" "H" "sp3" } |
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>> { "hx" "H" "sp3" } |
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>> { "o" "O" "sp2" } |
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>> { "o2" "O" "sp2" } |
|
>> { "oh" "O" "sp3" } |
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>> { "op" "O" "sp3" } |
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>> { "oq" "O" "sp3" } |
|
>> { "os" "O" "sp3" } |
|
>> { "ow" "O" "sp3" } |
|
>> { "c" "C" "sp2" } |
|
>> { "c1" "C" "sp2" } |
|
>> { "c2" "C" "sp2" } |
|
>> { "c3" "C" "sp3" } |
|
>> { "ca" "C" "sp2" } |
|
>> { "cc" "C" "sp2" } |
|
>> { "cd" "C" "sp2" } |
|
>> { "ce" "C" "sp2" } |
|
>> { "cf" "C" "sp2" } |
|
>> { "cg" "C" "sp2" } |
|
>> { "ch" "C" "sp2" } |
|
>> { "cp" "C" "sp2" } |
|
>> { "cq" "C" "sp2" } |
|
>> { "cu" "C" "sp2" } |
|
>> { "cv" "C" "sp2" } |
|
>> { "cx" "C" "sp2" } |
|
>> { "cy" "C" "sp2" } |
|
>> { "cz" "C" "sp2" } |
|
>> { "n" "N" "sp2" } |
|
>> { "n1" "N" "sp2" } |
|
>> { "n2" "N" "sp2" } |
|
>> { "n3" "N" "sp3" } |
|
>> { "n4" "N" "sp3" } |
|
>> { "na" "N" "sp2" } |
|
>> { "nb" "N" "sp2" } |
|
>> { "nc" "N" "sp2" } |
|
>> { "nd" "N" "sp2" } |
|
>> { "ne" "N" "sp2" } |
|
>> { "nf" "N" "sp2" } |
|
>> { "nh" "N" "sp2" } |
|
>> { "ni" "N" "sp2" } |
|
>> { "nj" "N" "sp2" } |
|
>> { "nk" "N" "sp3" } |
|
>> { "nl" "N" "sp3" } |
|
>> { "nm" "N" "sp2" } |
|
>> { "nn" "N" "sp2" } |
|
>> { "no" "N" "sp2" } |
|
>> { "np" "N" "sp3" } |
|
>> { "nq" "N" "sp3" } |
|
>> { "s" "S" "sp2" } |
|
>> { "s2" "S" "sp2" } |
|
>> { "s3" "S" "sp3" } |
|
>> { "s4" "S" "sp3" } |
|
>> { "s6" "S" "sp3" } |
|
>> { "sh" "S" "sp3" } |
|
>> { "sp" "S" "sp3" } |
|
>> { "sq" "S" "sp3" } |
|
>> { "ss" "S" "sp3" } |
|
>> { "sx" "S" "sp3" } |
|
>> { "sy" "S" "sp3" } |
|
>> { "p2" "P" "sp2" } |
|
>> { "p3" "P" "sp3" } |
|
>> { "p4" "P" "sp3" } |
|
>> { "p5" "P" "sp3" } |
|
>> { "pb" "P" "sp3" } |
|
>> { "pc" "P" "sp3" } |
|
>> { "pd" "P" "sp3" } |
|
>> { "pe" "P" "sp3" } |
|
>> { "pf" "P" "sp3" } |
|
>> { "px" "P" "sp3" } |
|
>> { "py" "P" "sp3" } |
|
>> { "f" "F" "sp3" } |
|
>> { "cl" "Cl" "sp3" } |
|
>> { "br" "Br" "sp3" } |
|
>> { "i" "I" "sp3" } |
|
>> } |
|
>> # |
|
>> # Load the general force field parameter set. |
|
>> # |
|
>> gaff = loadamberparams gaff.dat |
|
Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat |
|
Reading title: |
|
AMBER General Force Field for organic molecules (Version 1.81, May 2017) |
|
> |
|
> SLV = loadmol2 water_mod.mol2 |
|
Loading Mol2 file: ./water_mod.mol2 |
|
Reading MOLECULE named SLV |
|
> loadamberparams water.frcmod |
|
Loading parameters: ./water.frcmod |
|
Reading force field modification type file (frcmod) |
|
Reading title: |
|
Remark line goes here |
|
> check SLV |
|
Checking 'SLV'.... |
|
Checking parameters for unit 'SLV'. |
|
Checking for bond parameters. |
|
Checking for angle parameters. |
|
Unit is OK. |
|
> saveoff SLV water.lib |
|
Saving SLV. |
|
Building topology. |
|
Building atom parameters. |
|
> saveamberparm SLV water.parmtop water.inpcrd |
|
Checking Unit. |
|
Building topology. |
|
Building atom parameters. |
|
Building bond parameters. |
|
Building angle parameters. |
|
Building proper torsion parameters. |
|
Building improper torsion parameters. |
|
total 0 improper torsions applied |
|
Building H-Bond parameters. |
|
Incorporating Non-Bonded adjustments. |
|
Not Marking per-residue atom chain types. |
|
Marking per-residue atom chain types. |
|
(Residues lacking connect0/connect1 - |
|
these don't have chain types marked: |
|
|
|
res total affected |
|
|
|
SLV 1 |
|
) |
|
(no restraints) |
|
> savepdb SLV water_gaff.pdb |
|
Writing pdb file: water_gaff.pdb |
|
> quit |
|
Quit |
|
|
|
Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. |
|
log started: Thu Apr 28 22:58:49 2022 |
|
|
|
Log file: ./leap.log |
|
>> # |
|
>> # ----- leaprc for loading the general Amber Force field. |
|
>> # This file is mostly for use with Antechamber |
|
>> # |
|
>> # load atom type hybridizations |
|
>> # |
|
>> addAtomTypes { |
|
>> { "h1" "H" "sp3" } |
|
>> { "h2" "H" "sp3" } |
|
>> { "h3" "H" "sp3" } |
|
>> { "h4" "H" "sp3" } |
|
>> { "h5" "H" "sp3" } |
|
>> { "ha" "H" "sp3" } |
|
>> { "hc" "H" "sp3" } |
|
>> { "hn" "H" "sp3" } |
|
>> { "ho" "H" "sp3" } |
|
>> { "hp" "H" "sp3" } |
|
>> { "hs" "H" "sp3" } |
|
>> { "hw" "H" "sp3" } |
|
>> { "hx" "H" "sp3" } |
|
>> { "o" "O" "sp2" } |
|
>> { "o2" "O" "sp2" } |
|
>> { "oh" "O" "sp3" } |
|
>> { "op" "O" "sp3" } |
|
>> { "oq" "O" "sp3" } |
|
>> { "os" "O" "sp3" } |
|
>> { "ow" "O" "sp3" } |
|
>> { "c" "C" "sp2" } |
|
>> { "c1" "C" "sp2" } |
|
>> { "c2" "C" "sp2" } |
|
>> { "c3" "C" "sp3" } |
|
>> { "ca" "C" "sp2" } |
|
>> { "cc" "C" "sp2" } |
|
>> { "cd" "C" "sp2" } |
|
>> { "ce" "C" "sp2" } |
|
>> { "cf" "C" "sp2" } |
|
>> { "cg" "C" "sp2" } |
|
>> { "ch" "C" "sp2" } |
|
>> { "cp" "C" "sp2" } |
|
>> { "cq" "C" "sp2" } |
|
>> { "cu" "C" "sp2" } |
|
>> { "cv" "C" "sp2" } |
|
>> { "cx" "C" "sp2" } |
|
>> { "cy" "C" "sp2" } |
|
>> { "cz" "C" "sp2" } |
|
>> { "n" "N" "sp2" } |
|
>> { "n1" "N" "sp2" } |
|
>> { "n2" "N" "sp2" } |
|
>> { "n3" "N" "sp3" } |
|
>> { "n4" "N" "sp3" } |
|
>> { "na" "N" "sp2" } |
|
>> { "nb" "N" "sp2" } |
|
>> { "nc" "N" "sp2" } |
|
>> { "nd" "N" "sp2" } |
|
>> { "ne" "N" "sp2" } |
|
>> { "nf" "N" "sp2" } |
|
>> { "nh" "N" "sp2" } |
|
>> { "ni" "N" "sp2" } |
|
>> { "nj" "N" "sp2" } |
|
>> { "nk" "N" "sp3" } |
|
>> { "nl" "N" "sp3" } |
|
>> { "nm" "N" "sp2" } |
|
>> { "nn" "N" "sp2" } |
|
>> { "no" "N" "sp2" } |
|
>> { "np" "N" "sp3" } |
|
>> { "nq" "N" "sp3" } |
|
>> { "s" "S" "sp2" } |
|
>> { "s2" "S" "sp2" } |
|
>> { "s3" "S" "sp3" } |
|
>> { "s4" "S" "sp3" } |
|
>> { "s6" "S" "sp3" } |
|
>> { "sh" "S" "sp3" } |
|
>> { "sp" "S" "sp3" } |
|
>> { "sq" "S" "sp3" } |
|
>> { "ss" "S" "sp3" } |
|
>> { "sx" "S" "sp3" } |
|
>> { "sy" "S" "sp3" } |
|
>> { "p2" "P" "sp2" } |
|
>> { "p3" "P" "sp3" } |
|
>> { "p4" "P" "sp3" } |
|
>> { "p5" "P" "sp3" } |
|
>> { "pb" "P" "sp3" } |
|
>> { "pc" "P" "sp3" } |
|
>> { "pd" "P" "sp3" } |
|
>> { "pe" "P" "sp3" } |
|
>> { "pf" "P" "sp3" } |
|
>> { "px" "P" "sp3" } |
|
>> { "py" "P" "sp3" } |
|
>> { "f" "F" "sp3" } |
|
>> { "cl" "Cl" "sp3" } |
|
>> { "br" "Br" "sp3" } |
|
>> { "i" "I" "sp3" } |
|
>> } |
|
>> # |
|
>> # Load the general force field parameter set. |
|
>> # |
|
>> gaff = loadamberparams gaff.dat |
|
Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat |
|
Reading title: |
|
AMBER General Force Field for organic molecules (Version 1.81, May 2017) |
|
> |
|
> SLV = loadmol2 water_mod.mol2 |
|
Loading Mol2 file: ./water_mod.mol2 |
|
Reading MOLECULE named SLV |
|
> loadamberparams water.frcmod |
|
Loading parameters: ./water.frcmod |
|
Reading force field modification type file (frcmod) |
|
Reading title: |
|
Remark line goes here |
|
> check SLV |
|
Checking 'SLV'.... |
|
Checking parameters for unit 'SLV'. |
|
Checking for bond parameters. |
|
Checking for angle parameters. |
|
Unit is OK. |
|
> saveoff SLV water.lib |
|
Saving SLV. |
|
Building topology. |
|
Building atom parameters. |
|
> saveamberparm SLV water.parmtop water.inpcrd |
|
Checking Unit. |
|
Building topology. |
|
Building atom parameters. |
|
Building bond parameters. |
|
Building angle parameters. |
|
Building proper torsion parameters. |
|
Building improper torsion parameters. |
|
total 0 improper torsions applied |
|
Building H-Bond parameters. |
|
Incorporating Non-Bonded adjustments. |
|
Not Marking per-residue atom chain types. |
|
Marking per-residue atom chain types. |
|
(Residues lacking connect0/connect1 - |
|
these don't have chain types marked: |
|
|
|
res total affected |
|
|
|
SLV 1 |
|
) |
|
(no restraints) |
|
> savepdb SLV water_gaff.pdb |
|
Writing pdb file: water_gaff.pdb |
|
> quit |
|
Quit |
|
|
|
Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. |
|
log started: Thu Apr 28 23:00:58 2022 |
|
|
|
Log file: ./leap.log |
|
>> # |
|
>> # ----- leaprc for loading the general Amber Force field. |
|
>> # This file is mostly for use with Antechamber |
|
>> # |
|
>> # load atom type hybridizations |
|
>> # |
|
>> addAtomTypes { |
|
>> { "h1" "H" "sp3" } |
|
>> { "h2" "H" "sp3" } |
|
>> { "h3" "H" "sp3" } |
|
>> { "h4" "H" "sp3" } |
|
>> { "h5" "H" "sp3" } |
|
>> { "ha" "H" "sp3" } |
|
>> { "hc" "H" "sp3" } |
|
>> { "hn" "H" "sp3" } |
|
>> { "ho" "H" "sp3" } |
|
>> { "hp" "H" "sp3" } |
|
>> { "hs" "H" "sp3" } |
|
>> { "hw" "H" "sp3" } |
|
>> { "hx" "H" "sp3" } |
|
>> { "o" "O" "sp2" } |
|
>> { "o2" "O" "sp2" } |
|
>> { "oh" "O" "sp3" } |
|
>> { "op" "O" "sp3" } |
|
>> { "oq" "O" "sp3" } |
|
>> { "os" "O" "sp3" } |
|
>> { "ow" "O" "sp3" } |
|
>> { "c" "C" "sp2" } |
|
>> { "c1" "C" "sp2" } |
|
>> { "c2" "C" "sp2" } |
|
>> { "c3" "C" "sp3" } |
|
>> { "ca" "C" "sp2" } |
|
>> { "cc" "C" "sp2" } |
|
>> { "cd" "C" "sp2" } |
|
>> { "ce" "C" "sp2" } |
|
>> { "cf" "C" "sp2" } |
|
>> { "cg" "C" "sp2" } |
|
>> { "ch" "C" "sp2" } |
|
>> { "cp" "C" "sp2" } |
|
>> { "cq" "C" "sp2" } |
|
>> { "cu" "C" "sp2" } |
|
>> { "cv" "C" "sp2" } |
|
>> { "cx" "C" "sp2" } |
|
>> { "cy" "C" "sp2" } |
|
>> { "cz" "C" "sp2" } |
|
>> { "n" "N" "sp2" } |
|
>> { "n1" "N" "sp2" } |
|
>> { "n2" "N" "sp2" } |
|
>> { "n3" "N" "sp3" } |
|
>> { "n4" "N" "sp3" } |
|
>> { "na" "N" "sp2" } |
|
>> { "nb" "N" "sp2" } |
|
>> { "nc" "N" "sp2" } |
|
>> { "nd" "N" "sp2" } |
|
>> { "ne" "N" "sp2" } |
|
>> { "nf" "N" "sp2" } |
|
>> { "nh" "N" "sp2" } |
|
>> { "ni" "N" "sp2" } |
|
>> { "nj" "N" "sp2" } |
|
>> { "nk" "N" "sp3" } |
|
>> { "nl" "N" "sp3" } |
|
>> { "nm" "N" "sp2" } |
|
>> { "nn" "N" "sp2" } |
|
>> { "no" "N" "sp2" } |
|
>> { "np" "N" "sp3" } |
|
>> { "nq" "N" "sp3" } |
|
>> { "s" "S" "sp2" } |
|
>> { "s2" "S" "sp2" } |
|
>> { "s3" "S" "sp3" } |
|
>> { "s4" "S" "sp3" } |
|
>> { "s6" "S" "sp3" } |
|
>> { "sh" "S" "sp3" } |
|
>> { "sp" "S" "sp3" } |
|
>> { "sq" "S" "sp3" } |
|
>> { "ss" "S" "sp3" } |
|
>> { "sx" "S" "sp3" } |
|
>> { "sy" "S" "sp3" } |
|
>> { "p2" "P" "sp2" } |
|
>> { "p3" "P" "sp3" } |
|
>> { "p4" "P" "sp3" } |
|
>> { "p5" "P" "sp3" } |
|
>> { "pb" "P" "sp3" } |
|
>> { "pc" "P" "sp3" } |
|
>> { "pd" "P" "sp3" } |
|
>> { "pe" "P" "sp3" } |
|
>> { "pf" "P" "sp3" } |
|
>> { "px" "P" "sp3" } |
|
>> { "py" "P" "sp3" } |
|
>> { "f" "F" "sp3" } |
|
>> { "cl" "Cl" "sp3" } |
|
>> { "br" "Br" "sp3" } |
|
>> { "i" "I" "sp3" } |
|
>> } |
|
>> # |
|
>> # Load the general force field parameter set. |
|
>> # |
|
>> gaff = loadamberparams gaff.dat |
|
Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat |
|
Reading title: |
|
AMBER General Force Field for organic molecules (Version 1.81, May 2017) |
|
> |
|
> SLV = loadmol2 water_mod.mol2 |
|
Loading Mol2 file: ./water_mod.mol2 |
|
Reading MOLECULE named SLV |
|
> loadamberparams water.frcmod |
|
Loading parameters: ./water.frcmod |
|
Reading force field modification type file (frcmod) |
|
Reading title: |
|
Remark line goes here |
|
> check SLV |
|
Checking 'SLV'.... |
|
Checking parameters for unit 'SLV'. |
|
Checking for bond parameters. |
|
Checking for angle parameters. |
|
Unit is OK. |
|
> saveoff SLV water.lib |
|
Saving SLV. |
|
Building topology. |
|
Building atom parameters. |
|
> saveamberparm SLV water.parmtop water.inpcrd |
|
Checking Unit. |
|
Building topology. |
|
Building atom parameters. |
|
Building bond parameters. |
|
Building angle parameters. |
|
Building proper torsion parameters. |
|
Building improper torsion parameters. |
|
total 0 improper torsions applied |
|
Building H-Bond parameters. |
|
Incorporating Non-Bonded adjustments. |
|
Not Marking per-residue atom chain types. |
|
Marking per-residue atom chain types. |
|
(Residues lacking connect0/connect1 - |
|
these don't have chain types marked: |
|
|
|
res total affected |
|
|
|
SLV 1 |
|
) |
|
(no restraints) |
|
> savepdb SLV water_gaff.pdb |
|
Writing pdb file: water_gaff.pdb |
|
> quit |
|
Quit |
|
|
|
Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0. |
|
log started: Thu Apr 28 23:05:06 2022 |
|
|
|
Log file: ./leap.log |
|
>> # |
|
>> # ----- leaprc for loading the general Amber Force field. |
|
>> # This file is mostly for use with Antechamber |
|
>> # |
|
>> # load atom type hybridizations |
|
>> # |
|
>> addAtomTypes { |
|
>> { "h1" "H" "sp3" } |
|
>> { "h2" "H" "sp3" } |
|
>> { "h3" "H" "sp3" } |
|
>> { "h4" "H" "sp3" } |
|
>> { "h5" "H" "sp3" } |
|
>> { "ha" "H" "sp3" } |
|
>> { "hc" "H" "sp3" } |
|
>> { "hn" "H" "sp3" } |
|
>> { "ho" "H" "sp3" } |
|
>> { "hp" "H" "sp3" } |
|
>> { "hs" "H" "sp3" } |
|
>> { "hw" "H" "sp3" } |
|
>> { "hx" "H" "sp3" } |
|
>> { "o" "O" "sp2" } |
|
>> { "o2" "O" "sp2" } |
|
>> { "oh" "O" "sp3" } |
|
>> { "op" "O" "sp3" } |
|
>> { "oq" "O" "sp3" } |
|
>> { "os" "O" "sp3" } |
|
>> { "ow" "O" "sp3" } |
|
>> { "c" "C" "sp2" } |
|
>> { "c1" "C" "sp2" } |
|
>> { "c2" "C" "sp2" } |
|
>> { "c3" "C" "sp3" } |
|
>> { "ca" "C" "sp2" } |
|
>> { "cc" "C" "sp2" } |
|
>> { "cd" "C" "sp2" } |
|
>> { "ce" "C" "sp2" } |
|
>> { "cf" "C" "sp2" } |
|
>> { "cg" "C" "sp2" } |
|
>> { "ch" "C" "sp2" } |
|
>> { "cp" "C" "sp2" } |
|
>> { "cq" "C" "sp2" } |
|
>> { "cu" "C" "sp2" } |
|
>> { "cv" "C" "sp2" } |
|
>> { "cx" "C" "sp2" } |
|
>> { "cy" "C" "sp2" } |
|
>> { "cz" "C" "sp2" } |
|
>> { "n" "N" "sp2" } |
|
>> { "n1" "N" "sp2" } |
|
>> { "n2" "N" "sp2" } |
|
>> { "n3" "N" "sp3" } |
|
>> { "n4" "N" "sp3" } |
|
>> { "na" "N" "sp2" } |
|
>> { "nb" "N" "sp2" } |
|
>> { "nc" "N" "sp2" } |
|
>> { "nd" "N" "sp2" } |
|
>> { "ne" "N" "sp2" } |
|
>> { "nf" "N" "sp2" } |
|
>> { "nh" "N" "sp2" } |
|
>> { "ni" "N" "sp2" } |
|
>> { "nj" "N" "sp2" } |
|
>> { "nk" "N" "sp3" } |
|
>> { "nl" "N" "sp3" } |
|
>> { "nm" "N" "sp2" } |
|
>> { "nn" "N" "sp2" } |
|
>> { "no" "N" "sp2" } |
|
>> { "np" "N" "sp3" } |
|
>> { "nq" "N" "sp3" } |
|
>> { "s" "S" "sp2" } |
|
>> { "s2" "S" "sp2" } |
|
>> { "s3" "S" "sp3" } |
|
>> { "s4" "S" "sp3" } |
|
>> { "s6" "S" "sp3" } |
|
>> { "sh" "S" "sp3" } |
|
>> { "sp" "S" "sp3" } |
|
>> { "sq" "S" "sp3" } |
|
>> { "ss" "S" "sp3" } |
|
>> { "sx" "S" "sp3" } |
|
>> { "sy" "S" "sp3" } |
|
>> { "p2" "P" "sp2" } |
|
>> { "p3" "P" "sp3" } |
|
>> { "p4" "P" "sp3" } |
|
>> { "p5" "P" "sp3" } |
|
>> { "pb" "P" "sp3" } |
|
>> { "pc" "P" "sp3" } |
|
>> { "pd" "P" "sp3" } |
|
>> { "pe" "P" "sp3" } |
|
>> { "pf" "P" "sp3" } |
|
>> { "px" "P" "sp3" } |
|
>> { "py" "P" "sp3" } |
|
>> { "f" "F" "sp3" } |
|
>> { "cl" "Cl" "sp3" } |
|
>> { "br" "Br" "sp3" } |
|
>> { "i" "I" "sp3" } |
|
>> } |
|
>> # |
|
>> # Load the general force field parameter set. |
|
>> # |
|
>> gaff = loadamberparams gaff.dat |
|
Loading parameters: /home/adit/miniconda3/dat/leap/parm/gaff.dat |
|
Reading title: |
|
AMBER General Force Field for organic molecules (Version 1.81, May 2017) |
|
> |
|
> SLV = loadmol2 water_mod.mol2 |
|
Loading Mol2 file: ./water_mod.mol2 |
|
Reading MOLECULE named SLV |
|
> loadamberparams water.frcmod |
|
Loading parameters: ./water.frcmod |
|
Reading force field modification type file (frcmod) |
|
Reading title: |
|
Remark line goes here |
|
> check SLV |
|
Checking 'SLV'.... |
|
Checking parameters for unit 'SLV'. |
|
Checking for bond parameters. |
|
Checking for angle parameters. |
|
Unit is OK. |
|
> saveoff SLV water.lib |
|
Saving SLV. |
|
Building topology. |
|
Building atom parameters. |
|
> saveamberparm SLV water.parmtop water.inpcrd |
|
Checking Unit. |
|
Building topology. |
|
Building atom parameters. |
|
Building bond parameters. |
|
Building angle parameters. |
|
Building proper torsion parameters. |
|
Building improper torsion parameters. |
|
total 0 improper torsions applied |
|
Building H-Bond parameters. |
|
Incorporating Non-Bonded adjustments. |
|
Not Marking per-residue atom chain types. |
|
Marking per-residue atom chain types. |
|
(Residues lacking connect0/connect1 - |
|
these don't have chain types marked: |
|
|
|
res total affected |
|
|
|
SLV 1 |
|
) |
|
(no restraints) |
|
> savepdb SLV water_gaff.pdb |
|
Writing pdb file: water_gaff.pdb |
|
> quit |
|
Quit |
|
|
|
Exiting LEaP: Errors = 0; Warnings = 0; Notes = 0.
|
|
|