A series of Python3 script to lower the barrier of computing and simulating molecular and material systems.
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; to test |
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; gmx grompp -f em.mdp -c system_GMX.gro -p system_GMX.top -o em.tpr -v |
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; gmx mdrun -ntmpi 1 -v -deffnm em |
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integrator = steep |
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nsteps = 500
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