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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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-O.skf update 2 years ago
O-H.skf update 2 years ago
O-O.skf update 2 years ago
chrgfile update 2 years ago
cmmd.engrad update 2 years ago
cmmd.gbw update 2 years ago
cmmd.in update 2 years ago
cmmd.opt update 2 years ago
cmmd.out update 2 years ago
cmmd.xtbrestart update 2 years ago
cmmd.xyz update 2 years ago
cmmd_property.txt update 2 years ago
cmmd_trj.xyz update 2 years ago
dftb.inp update 2 years ago
geom.smi update 2 years ago
geom.xyz update 2 years ago
leap.log update 2 years ago
run.sh update 2 years ago
run_babel.sh update 2 years ago
slurm-2586.out update 2 years ago
slurm-2587.out update 2 years ago
slurm-2592.out update 2 years ago
slurm-2593.out update 2 years ago
slurm-2594.out update 2 years ago
slurm-2595.out update 2 years ago
slurm-2596.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
water.frcmod update 2 years ago
water.inpcrd update 2 years ago
water.lib update 2 years ago
water.mol2 update 2 years ago
water.parmtop update 2 years ago
water.pdb update 2 years ago
water_gaff.pdb update 2 years ago
water_mod.mol2 update 2 years ago