A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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Nova Pratiwi Indriyani 8032b6879d update 2 years ago
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AMK.inpcrd update 2 years ago
AMK.lib update 2 years ago
AMK.parmtop update 2 years ago
AMK_gaff.pdb update 2 years ago
ANTECHAMBER_AC.AC update 2 years ago
ANTECHAMBER_AC.AC0 update 2 years ago
ANTECHAMBER_AM1BCC.AC update 2 years ago
ANTECHAMBER_AM1BCC_PRE.AC update 2 years ago
ANTECHAMBER_BOND_TYPE.AC update 2 years ago
ANTECHAMBER_BOND_TYPE.AC0 update 2 years ago
ANTECHAMBER_GAS.AC update 2 years ago
ANTECHAMBER_GAS_AT.AC update 2 years ago
ATOMTYPE.INF update 2 years ago
H-H.skf update 2 years ago
H-N.skf update 2 years ago
N-H.skf update 2 years ago
N-N.skf update 2 years ago
amoniak.frcmod update 2 years ago
amoniak.mol2 update 2 years ago
amoniak.pdb update 2 years ago
amoniak_mod.mol2 update 2 years ago
chrgfile update 2 years ago
cmmd.in update 2 years ago
cmmd.out update 2 years ago
cmmd.xyz update 2 years ago
dftb.dat update 2 years ago
dftb.inp update 2 years ago
leap.log update 2 years ago
run.sh update 2 years ago
slurm-2640.out update 2 years ago
slurm-2641.out update 2 years ago
sqm.in update 2 years ago
sqm.out update 2 years ago
sqm.pdb update 2 years ago
tleap.in update 2 years ago