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

[Sai Kumar Ramadugu]

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.

http://compbio.chemistry.uq.edu.au/education/Free-Energy_Course/0.introduction.html

Regards
Sai

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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