[gmx-users] still about the opls methanol box

[David]

On Fri, 2002-10-04 at 10:50, ioannis.nicolis at free.fr wrote:
> Thanks for your suggestions. So here are the news.
> 
> First of all I checked my cut-offs. I have :
> 
> rlist                    = 1.0
> coulombtype              = pme
> rcoulomb-switch          = 0
> rcoulomb                 = 1.0
> vdw-type                 = Cut-off
> rvdw-switch              = 0
> rvdw                     = 1.4
> 
> which seems quite strqnge, I thought I had rcoulomb to 1.4 but maybe it's 
> irrelevant for PME?
This looks fine. Maybe you should restart from t = 0 anyway. Differences
in restarting can appear due to temperature coupling. It is crucial to
be sure that it is reproducible. We have seen so many hardware problems
over the years (admittedly not as many as bugs...) and it rather
frustrating to try to debug a hardware problem...


-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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