[gmx-users] cg error

[Mark Abraham]

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.

Mark