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?
Thanks,
--H L
________________________________________
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 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 following in mdp:
>
> rilst = 1.0
> coulombtype =user
> rcoulomb = 1.0
> vdwtype = user
> rvdw = 1.0
>
I wouldn't think so. The tabulated nonbonded potentials and the pull code are
separate entities. If they say they modified the pull function, then that's
what the did. I would suggest contacting the corresponding author directly.
This is the kind of question that needs to be asked directly to the people who
did the work.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
==================================================
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