[gmx-users] Trouble with g_disre and 'old' trajectory

David van der Spoel spoel at xray.bmc.uu.se
Fri Aug 16 15:27:38 CEST 2002

On Fri, 2002-08-16 at 12:47, Marc Baaden wrote:
> yes indeed, the output looks much more 'believable'. Now my problem still
> is though that it looks different from what my colleague had ..
> .. now I wonder what the implications are ..
> - when you say things were broken, this relates to analysis by g_disre
>   only ? Or is/was there also a problem in the actual topology/mdrun code
>   (going back eg to gmx2.0 .. ?)
> - so I guess my question is also, "is it safe" to analyze any previous distance
>   restraint data (from former Gromacs versions, too) with the current CVS
>   version of g_disre
I should admit I have only tried to compute the distance restraints from
coordinates. If you have done rns with actual distance restraints you
may want to use g_energy. I don't know what the status of that is

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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