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 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
==================================================
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
