[gmx-users] How to prepare the two tolopogy files when doing TI calculation?

Mark Abraham 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
> 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.


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