A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
You can not select more than 25 topics Topics must start with a letter or number, can include dashes ('-') and can be up to 35 characters long.
 
 
 
Nova Pratiwi Indriyani 8032b6879d 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
C-C.skf update 2 years ago
C-H.skf update 2 years ago
C-N.skf update 2 years ago
C-O.skf update 2 years ago
H-C.skf update 2 years ago
H-H.skf update 2 years ago
H-N.skf update 2 years ago
H-O.skf update 2 years ago
N-C.skf update 2 years ago
N-H.skf update 2 years ago
N-N.skf update 2 years ago
N-O.skf update 2 years ago
O-C.skf update 2 years ago
O-H.skf update 2 years ago
O-N.skf update 2 years ago
O-O.skf update 2 years ago
URA.inpcrd update 2 years ago
URA.lib update 2 years ago
URA.parmtop update 2 years ago
URA_gaff.pdb 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-2584.out update 2 years ago
slurm-2585.out update 2 years ago
slurm-2589.out update 2 years ago
slurm-2590.out update 2 years ago
slurm-2591.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
urea.frcmod update 2 years ago
urea.mol2 update 2 years ago
urea.pdb update 2 years ago
urea_mod.mol2 update 2 years ago