Dear Mark,
I know that the tutorial can go through, my problem is just how to generate the
two topology files. From the tutorial, I know how to run TI calculation, but
first, I got to know how to prepare these files, both for topology and
coordinate files. I will highly appreciate for your suggestion if you can help
me! Thanks!
All the best,
Qinghua
> Date: Wed, 14 Apr 2010 00:09:16 +1000
> From: Mark Abraham <[email protected]>
> Subject: Re: [gmx-users] How to prepare the two tolopogy files when
> doing TI calculation?
> To: Discussion list for GROMACS users <[email protected]>
> Message-ID: <[email protected]>
> Content-Type: text/plain; charset=x-gbk; format=flowed
>
> 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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