[gmx-users] Re Can GROMACs use multiple van der Waals potentials and multiple van der Waals potential cutoffs?

hong bingbing cynthiahong1983 at yahoo.com.cn
Wed Mar 31 21:53:48 CEST 2010

Thanks, David.

Let me simplify my system. It includes A and B molecules. The van der Waals interaction between A's is, e.g. U1(r) = -1/r cutted off at r = r_A ; and for B: U2(r) = -1/r^2, cut off at r = r_B. 

I don't know how to handle with two potentials and two cutoffs simultaneously.


Dear all,

I'm trying to simulate multiple phases in one system. Each phase has distinct van der Waals potential form and different
cutoffs from the rest. Unfortunately, I found only one van der Waals potential and one cutoff can be defined in .mdp file of one run. Did I miss some features of GROMACS? Have you encountered this problem before and could you lend a help?

Thank you

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