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

[Mark Abraham]

Hi,

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.

Mark

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.
> --
> Gromacs Users mailing list
>
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before
> posting!
>
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
> send a mail to gmx-users-request at gromacs.org.
>