[gmx-users] cg error

Mark Abraham Mark.Abraham at anu.edu.au
Fri May 25 04:16:16 CEST 2007

Alif M Latif wrote:
> 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;

> 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..:)

It means you can't use the conjugate gradient optimizer when you have 
enabled constraints. This is because that combination is not 
implemented. Use a different optimizer or don't use constraints.


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