[gmx-users] Trouble with g_disre and 'old' trajectory
David van der Spoel
spoel at xray.bmc.uu.se
Fri Aug 16 12:18:11 CEST 2002
On Fri, 2002-08-16 at 12:06, Marc Baaden wrote:
> In the current output I get
> CPU= 0, lastcg=24114, targetcg=12057, myshift= 0
> whereas my colleague got
> CPU= 0, lastcg=24116, targetcg=12058, myshift= 0
> I wonder whether that could be the origin of the problem. I tried to do
> it with the current gromacs version, but also checked with gmx2.0 (which
> was what my colleague used), but get the same problem in both cases.
Hardly likely, as this charge groups is probably in the solvent.
I recently rejuvenated g_disre, as it was severely broken. The version
in CVS now works fine for me at least...
For one thing, lots of things in the NMR related code have been changed.
I've also created a script src/contrib/xplor2gmx.pl that converts a
(slightly hacked) X-plor input file into a disres.itp file...
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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