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

Lei xiaoainisa at gmail.com
Wed May 2 01:15:08 CEST 2018

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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