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.
|
; to test |
|
; gmx grompp -f md.mdp -c em.gro -p system_GMX.top -o md.tpr |
|
; gmx mdrun -ntmpi 1 -v -deffnm md |
|
integrator = md |
|
nsteps = 10000
|
|
|
