On 13/04/2010 7:35 PM, fancy2012 wrote:
Dear GMX users,
I want to do some TI calculation using GMX, and I have learned the
tutorial of TI calculation from this web site
http://www.dillgroup.ucsf.edu/group/wiki/index.php/Free_Energy:_Tutorial.
So I have know how to run TI calculations. But there is still a problem.
I don't know how to prepare the two topology files, which are initial
and final states, respectively. Could somebody give me some suggestion
on it? Any response will be highly appreciated! Thanks!
Didn't the tutorial go through that? Look at its examples.
Mark
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