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

fancy2012 fancy2012 at yeah.net
Sat Jun 5 15:36:07 CEST 2010

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,
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