Hi, all:
Im using g_disre in gmx3.3.1 to calculate violations of distance
restraints in a simulation and I saw the message:
Fatal error:
tpr inconsistency. ndr = 0, label = 1
The gmxdump of tpr shows
functype[459]=DISRES, label= 1, type=1, low= 1.80000007e-01, up1=
2.80000001e-01, up2= 3.30000013e-01, fac= 1.00000000e+00)
Im looking for hints in the gmx-users mail box and ...
"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..."
It seems that the restraint is there.... Am I forgeting something?
Any hint will be sincerely appreciated!
Im lost here!
Francisco
--
________________________________________________________
Francisco Gomes Neto
Centro Nacional de Ressonancia Magnetica Nuclear - CNRMN
Av. Brigadeiro Trompowisky, s/n - Predio CCS - Sala E-10
Rio de Janeiro - RJ - CEP 21.941-590
e-mail: [EMAIL PROTECTED]
http://cnrmn.bioqmed.ufrj.br
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