[gmx-users] cg error

Alif M Latif prism_dead at yahoo.com
Fri May 25 04:04:21 CEST 2007

Dear GROMACS citizens;

I'm trying to do a conjugated gradient energy minimization after steepest descent on  my structure. But when i executed the grompp, the error came out like this;

creating statusfile for 1 node...

Back Off! I just backed up mdout.mdp to ./#mdout.mdp.1#
checking input for internal consistency...
calling cpp...
processing topology...
Generated 332520 of the 332520 non-bonded parameter combinations
Generating 1-4 interactions: fudge = 0.5
Generated 332520 of the 332520 1-4 parameter combinations
Excluding 3 bonded neighbours for Protein_A 1
Excluding 3 bonded neighbours for Protein_B 1
Excluding 2 bonded neighbours for SOL 32577
processing coordinates...
double-checking input for internal consistency...
ERROR: can not do Conjugate Gradients with constraints (97731)
Program grompp, VERSION 3.3
Source code file: grompp.c, line: 1088

Fatal error:
There were 1 error(s) processing your input

Can somebody tell me what this means?. Is there any limit for number of constraints? Thanks for reading. Advices, clues or suggestions are greatly appreciated..:)

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