[gmx-users] rlist- group scheme

Faezeh Pousaneh fpoosaneh at gmail.com
Fri Jan 19 14:23:12 CET 2018


I run a simple example using Table,6,12 (for LJ) with vdW type= user. Then
group scheme should be chosen.

In results, I got different LJ energies when I set rlist=rcoulomb and
rlist>rcoulomb (which is allowed in this scheme). I see in the manual that
with group scheme that can be happen. But I do not find how to get rid of
the differences in energies? or which rlist is the case.

However, when I run with vdW type= cutoff for both rlist  rlist=rcoulomb
and rlist>rcoulomb with group scheme I get similar results.

Best regards

More information about the gromacs.org_gmx-users mailing list