CCL: Conjugate gradient error in Gromacs

From: vijayan_rs a iicb.res.in
Subject: CCL: Conjugate gradient error in Gromacs
Date: Wed, 9 Jul 2008 17:21:38 +0530 (IST)

 Dear CCL subscribers,
    When i run a CG minimization for my protein i get an error message which
 states that
 "ERROR: can not do Conjugate Gradients with constraints (86562)'
 even though i have defined
 constraints = none in my MDP file,
 i presume that this could be due to the position constarint defined in my
 Topology file
 #ifdef POSRES_WATER
  ; Position restraint for each water oxygen
  [ position_restraints ]
  ;  i funct       fcx        fcy        fcz
     1    1       1000       1000       1000
 #endif
 so cany anybody tell me is this defined position restraint the source of error
 or  is it due to the default LINCS constarin algroithim.
    Thanking in advance
 With Regards
 R.Vijayan
 R.Suyambu Kesava Vijayan
 Senior Research Fellow
 Structural Biology & Bioinformatics Division
 Indian Institute of Chemical Biology
 4 Raja S.C. Mullick Road
 Jadavapur, Kolkata
 India -700 032
 Phone: +91 33 2473 0492 Extn: 236
 Mobile: +91 9831843540
 Fax: +91 33 2473 5197, +91 33 2472 3967

virus checked