[gmx-users] CG Force and Potential through do_force()

Sikandar Mashayak symashayak at gmail.com
Thu Mar 25 04:42:01 CET 2010


I want to do Coarse-Grained simulation in Gromacs. I have one CG force
formula, which I plan to implement by adding a short code in do_force()
routine in Gromacs 4.0.7 source code.

After browsing through the do_force() code, I am now familiar with data
structure relevant to add the new force. I mean, I can specify new force by
adding to f[indx][XX] and so on.

But I am not very sure about potential, whether do I have to explicitly
specify the potential on atoms due to this force or gromacs automatically
takes care of it by knowing the forces on each atoms?

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