[gmx-users] COM pulling - speptide

C Johnson helstreak at hotmail.com
Mon Oct 25 06:04:25 CEST 2010

>If you're proceeding blindly, then you're likely going to frustrate yourself to 
>no end.  There is literature relevant to what you're doing - pulling on 
>peptides/proteins to unfold them is something that's been done.  So you should 
>have some methodological precedent.

>"Non-Protein" is a default group that should have been written to the .ndx file 
>by make_ndx.  The only reason I can see for this error to come up is if you've 
>removed it from the pull.ndx file.  If you're using my .mdp file, then 
>Non-Protein is a temperature coupling group.


I know there is literature relevant but is there any that explains how to do it in Gromacs?  
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