[gmx-users] Constraints specified in .mdp as well as in .top files
Mark.Abraham at anu.edu.au
Sat May 16 04:04:09 CEST 2009
Vishwanath Dalvi wrote:
> Thank you for your response. I am still unclear as to how the whole
> thing works (and the manual is no help).
> If I do specify (in the .mdp file) something like constraints =
> all-bonds, will that override the harmonic-bond interactions specified
> in the .itp files?
Don't know. Check the manual, or try it and see. Either your .log file
output or inspection of gmxdump of your .tpr might be useful here.
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