[gmx-users] COM pulling - speptide
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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