[gmx-users] Thr -> Met in TI calculation

Sai Kumar Ramadugu sramadugu at gmail.com
Tue Jun 8 22:52:46 CEST 2010

Hi Fancy,
   The following link shows the change from p-cresol to Toluene. So follow
the steps in the same by converting threonine to methionine.



2010/6/5 fancy2012 <fancy2012 at yeah.net>

> Dear GMX users,
> I want to calculate the relative binding free energy between a small
> molecule binding to a protein of Wild Type and Thr -> Met using TI, so how
> should I prepare the  topology files of the protein using for TI
> calculation? Any suggestions will be highly appreciated?
> All the best,
> fancy
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