[gmx-users] can not do Conjugate Gradients with constraints?

吴显辉 nanyu101 at sina.com
Wed Nov 2 01:42:18 CET 2005

Dear gmx-users,

    I just do the simulation with the cationic dummy atom method for my zinc enzyme. When I optimize my system with steep method, the running is ok. But when I do the optimization with cg method without any constraint in the mdp file, the error still exit?
Would you give me some advices?
the mdp file was listed here.
title               =  try toxin
cpp                 =  /lib/cpp
define              =  -DFLEX_SPC 
constraints         =  none
integrator          =  cg
dt                  =  0.002
nsteps              =  2000
nstlist             =  5
ns_type             =  grid
pbc                 =  xyz
rlist               =  0.9


the error of grompp was listed here.
processing coordinates...
double-checking input for internal consistency...
ERROR: can not do Conjugate Gradients with constraints (36264)
There was 1 warning
Fatal error: There was 1 error


Thank you
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