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

[hong bingbing]

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
Cynthia


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20100401/059d1a30/attachment.html>