[gmx-users] graphene wall piston acceleration simulation

Tam, Benjamin benjamin.tam.14 at ucl.ac.uk
Tue Dec 12 20:15:00 CET 2017

Dear Gromacs-User,

I have a question regarding graphene wall piston simulation. As far as I understand, a constant acceleration/force is applied onto the graphene wall at x direction when I put acceleration = 0.1 0.0 0.0 . However when I look at the movie, it seems to have sudden jerk movement of the graphene wall as if it is forcefully moved by changing the co-ordinate. Hence I have a question, is that the correct way to put constant pressure on the graphene wall / making a piston?

I just want to confirm that GROMACS change the acceleration of the F= ma and the pressure is not applied through changing the co-ordinate of the graphene sheet (i.e not same as using pull-code).

Thank you very much,

Best regards,


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