[gmx-users] rlist in PME

Janne Hirvi janne.hirvi at joensuu.fi
Tue Mar 28 15:36:43 CEST 2006


Should I use rlist larger than rcoulomb also for PME calculations? Somehow I was
understood that rlist should be equal to rcoulomb in that case but atleast I
can't achieve energy conservation otherwise than using rlist>rcoulomb(&rvdw).
Of course I get equal results for energy conservation if I use nstlist=1.

If I remember right there has been problems in earlier versions so that rlist
couldn't be larger than rcoulomb but atleast now it is possible. However rlist
still can't be larger than rvdw for single-range cut-off and I was wondering if
there is some specific reason for that?

Thanks for any comments! 


Janne Hirvi, MSc(Physical Chemistry), Researcher
University of Joensuu, Department of Chemistry, P.O.Box 111 80101 Joensuu, FI
Tel: +358 13 2514544 & +358 50 3474223
E-mail: Janne.Hirvi at joensuu.fi & hirvi at cc.joensuu.fi

More information about the gromacs.org_gmx-users mailing list