[gmx-users] LJ-PME with user defined non-bonded parameters

Mark Abraham mark.j.abraham at gmail.com
Wed May 2 13:40:23 CEST 2018


Do check out the section on LJ-PME in the reference manual. The
implementations are hard coded to the commonly used combination rules, thus
arbitrary mixes of parameters are not supported.


On Wed, May 2, 2018 at 1:17 AM Lei <xiaoainisa at gmail.com> wrote:

> Hi, gmx users,
> I am trying to use the LJ-PME to include to the long-range vdw forces in my
> simulations. It seems to me that when I enabled LJ-PME, I cannot
> arbitrarily modify the nonbonded parameters in my topology file, because
> those parameters must satisfy the geometric or arithmetic combination rule.
> Otherwise Gromacs generates a note that " You are using geometric
> combination rules for LJ-PME, but your nonbonded C6 parameters do not
> follow these rules." Am  I right? If so, is there any other way to account
> for the r^-6 interactions in reciprocal space?
> Good luck and happy simulating.
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