On 8/12/13 2:13 PM, Li, Hualin wrote:
Hi Justin,
Thanks a lot. I found them. Other than changing the source code, is it
possible to write a script-like code to run with mdrun in order to apply this
wall potential please?
Doubtful. Again, I would try to get in contact with the authors
...@gromacs.org] On Behalf
Of Justin Lemkul [jalem...@vt.edu]
Sent: Monday, August 12, 2013 12:55 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Implement a modified pull module to mdrun
On 8/12/13 1:29 PM, Li, Hualin wrote:
> Hi Justin,
>
> Thank you for your repl
On 8/12/13 1:29 PM, Li, Hualin wrote:
Hi Justin,
Thank you for your reply. I also suspect that they may use like " change pull source
code -->recomplie GROMACS -->run modified mdrun ". Do you know where the source code
of the pull code is located please?
It's in src/mdlib - pull.c an
From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf
Of Justin Lemkul [jalem...@vt.edu]
Sent: Monday, August 12, 2013 12:02 PM
To: Discussion list for GROMACS users
Subject: Re: [gmx-users] Implement a modified pull module to mdrun
> Hi all,
>
> I found one
On 8/12/13 12:52 PM, Li, Hualin wrote:
Hi all,
I found one paper talking about they "implement a wall potential in the pull module of
the mdrun program". Does anybody know how they do it please? Is it the similar method
introduced in "User-specified potential functions" by using followi
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