Dear amber users,
I want to do some TI calculation using GMX, and I have learned how to run it from the web tutorial. But there is still a problem. I don't know how to prepare the two topology files, which are initial and final states, respectively. For example, molecule A to molecule B, while the two molecules have only one different functional groups.
Could somebody give me some suggestion on it? Any response will be highly appreciated! Thanks!
All the best,
fancy
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Received on Tue Apr 13 2010 - 05:30:05 PDT
