[gmx-users] long range energy
Richard.Vadnais at usherbrooke.ca
Mon Jan 22 20:45:30 CET 2007
> I read these sections and this is where I am confused. It is specified
>that PME cannot be used with rlilst different than rcoulomb but that if
>they are egal, long range energies would not be defined. However, I am
>trying to reproduce a simulation done by a former member of our research
>group and from the input files (.mdp) he used, I found that he used:
>rlist = 1.05
>coulombtype = PME
> From what I gathered from the manual, this combinaison is not possible,
>however, not only did he get results from this input, but he had the four
>types of energies: LJ-(SR), LJ-(LR), coulomb-(SR), coulomb-(LR).
> (I should have been more precise in my first post. I apologies.)
You must be using an older version of Gromacs then.
In 3.3.1 I have added a check on this in grompp.
So now you have the PP (particle-particle) part of PME below
rlist in Coulomb-SR, the PP part of PME above rlist (updated only
every nstlist steps) in Coulomb-LR and, if your version is not too old,
the reciprocal space contribution in Coul.-recip.
Having corrected my entry file, I found LJ-(SR), LJ-(LR), coulomb-(SR)
and Coul.-recip. I still don't have the Coulomb-LR though. (I am running
version 3.3.1 of gromacs, with nstlist=10) Is Coul.-recip equal to the
Coulomb-LR? Is it simply that it changed names?
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