[gmx-users] Distance Restraints Violations

[Francisco Gomes Neto]

    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: fgomes at cnrmn.bioqmed.ufrj.br
http://cnrmn.bioqmed.ufrj.br