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
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