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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/cmmde_gui/test/naftalena
Aditya Wibawa Sakti 58a1f9020d
Added xTB Standalone Support 		2 years ago
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cmmd.engrad Added xTB Standalone Support 2 years ago
cmmd.gbw Added xTB Standalone Support 2 years ago
cmmd.in Added xTB Standalone Support 2 years ago
cmmd.opt Added xTB Standalone Support 2 years ago
cmmd.out Added xTB Standalone Support 2 years ago
cmmd.xtbrestart Added xTB Standalone Support 2 years ago
cmmd.xyz Added xTB Standalone Support 2 years ago
cmmd_property.txt Added xTB Standalone Support 2 years ago
cmmd_trj.xyz Added xTB Standalone Support 2 years ago
geom.smi Added xTB Standalone Support 2 years ago
geom.xyz Added xTB Standalone Support 2 years ago
run.sh Added xTB Standalone Support 2 years ago
run_babel.sh Added xTB Standalone Support 2 years ago
slurm-2850.out Added xTB Standalone Support 2 years ago
slurm-2851.out Added xTB Standalone Support 2 years ago