[gmx-users] Inconsistent results in different clusters and cores

Mark Abraham mark.j.abraham at gmail.com
Fri May 17 14:06:32 CEST 2013

On Fri, May 17, 2013 at 1:23 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

> On 5/17/13 6:20 AM, tarak karmakar wrote:
>> I have read the 'implementation of charmm in gromacs' by bjelkmar,
>> JCTC. There they have used following cut-offs
>> coulombtype=PME
>> rcoulomb=1.2
>> vdwtype=switch
>> rvdw=1.2
>> rvdw-switch=1.0
>> I am not sure about rlist.
> It's really unnecessary to spam the list with a dozen requests that ask
> the same question.
> By definition, with PME, rlist = rcoulomb.  For CHARMM, use rlistlong =
> 1.4; the message that is printed below is an error that has been fixed in
> newer versions.

Are you sure? Looking at the logic in src/mdlib/read_ir.c, I could not see
how Tarak's input could have led (correctly) to that note from grompp. I am
thinking that
setting rlistlong = rlist, and so

(Note that http://redmine.gromacs.org/issues/1164 pertained to a slightly
different issue.)


More information about the gromacs.org_gmx-users mailing list