[gmx-users] Constraints specified in .mdp as well as in .top files

Mark Abraham 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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