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.
Mark
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