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

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 wrote: > Hi, gmx users, > > I am

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

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