[gmx-users] COMM and WCA

Manik Mayur manik.mayur at gmail.com
Thu Dec 11 18:40:02 CET 2008

I was wondering if there is any way to:
1) COMM removal in a specific dimension just life freezedim. e.g. I want
COMM removal in y-direction only.
2) Get WCA potential by setting [vdw-type: Shift] and [rvdw=2^(1/6)*sigma];
As in WCA the repulsive part of LJ is retained by setting the cutoff radius
as 2^(1/6)*sigma and shifting it by epsilon. If not, can I get some
literature/reference on how VdW's is implemented in GROMACS including the
role of rvdw-switch.


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