[gmx-users] with dispersion correction ...

Jamie Seyed jamie.seyed at gmail.com
Thu Jul 30 00:31:39 CEST 2009

Dear all,
I am simulation spc water system in NVE ensemble. During the grompp stage,
it gave me 2 Notes that rlist should be 0.1-0.3 nm bigger than rcolumb and
rvdw. So I chose rlist=0.9 and two others=0.7 also another Note told me that
I use vdwtye=shift and columbtype=PME-switch. That solved the problem in
this stage, however, in the mdrun step, I got a Fatal error:
Program mdrun, Version 4.0.5
Source code file: sim_util.c, line 842
Fatal error:
With dispersion correction rvdw-swith can not be zero for vdw-type=shift.
Any idea about it and what value I should use for rvdw-swith ??

Thank You in advance,
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