[gmx-users] Some parameters in the mdp file

qiwenpeng at sinap.ac.cn qiwenpeng at sinap.ac.cn
Wed Feb 8 15:02:37 CET 2006

> Constraints given in the topology are applied after geometries change, 
> or at the start of runs. If you are doing a multi-stage MD simulation 
> run, you don't want to apply a constraint after the final step in stage 
> 1, and then re-apply it before the first step in stage 2. This is the 
> purpose of stipulating an unconstrained start. If you have no 
> constraints set in your topology (including in the solvent, hence 
> David's comment about SETTLE) then the setting you mention is irrelevant.

Thank you !! 

very helpful!

Best Regards

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