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A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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CMMDE/examples/larutan/UreaAirAmonia/amoniak
adit 322ddc4ad6
mod README 		2 years ago
..
AMK.inpcrd mod README 2 years ago
AMK.lib mod README 2 years ago
AMK.parmtop mod README 2 years ago
AMK_gaff.pdb mod README 2 years ago
ANTECHAMBER_AC.AC mod README 2 years ago
ANTECHAMBER_AC.AC0 mod README 2 years ago
ANTECHAMBER_AM1BCC.AC mod README 2 years ago
ANTECHAMBER_AM1BCC_PRE.AC mod README 2 years ago
ANTECHAMBER_BOND_TYPE.AC mod README 2 years ago
ANTECHAMBER_BOND_TYPE.AC0 mod README 2 years ago
ANTECHAMBER_GAS.AC mod README 2 years ago
ANTECHAMBER_GAS_AT.AC mod README 2 years ago
ATOMTYPE.INF mod README 2 years ago
H-H.skf mod README 2 years ago
H-N.skf mod README 2 years ago
N-H.skf mod README 2 years ago
N-N.skf mod README 2 years ago
amoniak.frcmod mod README 2 years ago
amoniak.mol2 mod README 2 years ago
amoniak.pdb mod README 2 years ago
amoniak_mod.mol2 mod README 2 years ago
chrgfile mod README 2 years ago
cmmd.in mod README 2 years ago
cmmd.out mod README 2 years ago
cmmd.xyz mod README 2 years ago
dftb.dat mod README 2 years ago
dftb.inp mod README 2 years ago
leap.log mod README 2 years ago
run.sh mod README 2 years ago
slurm-2640.out mod README 2 years ago
slurm-2641.out mod README 2 years ago
sqm.in mod README 2 years ago
sqm.out mod README 2 years ago
sqm.pdb mod README 2 years ago
tleap.in mod README 2 years ago