[gmx-users] How to prepare the two tolopogy files when doing TI calculation?
Mark.Abraham at anu.edu.au
Tue Apr 13 16:09:16 CEST 2010
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
> 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.
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