[gmx-users] problem on using g_disre of gmx3.2.1

David spoel at xray.bmc.uu.se
Tue Jun 1 19:24:57 CEST 2004

On Tue, 2004-06-01 at 17:06, F.Hao at chem.rug.nl wrote:
> Hi, all:
>     I try to use g_disre in gmx3.2.1 to calculate violation of dis. res. 
> in the structure. All the protons were added explicitly before the 
> simulation, experimental dis. res. were used in the simulation. And it
> seems fine during the simulation. Later I want to use g_disre to get the 
> violations of of dis. res. but it gave 
> "Reading frame       0 time    0.000   Fatal error: tpr inconsistency. 
> ndr = 362, label = 363"
>     I wonder whether somebody else notice it before or I did something 
> wrong? Any hint will be sincerely appreciated! 
Is this all 3.2.1?

Usually problems here are related to the topology. Check whether one of
the restraints is missing (typically the one with label = 362). This
check is in g_disre only, not in mdrun or grompp. Maybe it should be in
the latter...
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

More information about the gromacs.org_gmx-users mailing list