[gmx-users] cg error in the cationic dummy atom system!

[吴显辉]

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
nanyu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20051101/e37e90a0/attachment.html>