[gmx-users] Justin biphasic tutorial with controlled adsoption of protein

Justin Lemkul jalemkul at vt.edu
Mon May 4 13:37:14 CEST 2015

On 5/3/15 10:29 PM, James Lord wrote:
> Hi Justin,
> I definitely saw this in the manual but as I said before couldn't get the part
> "a suitable [position_restraints] " and "negative force constant" in your
> earlier email. Would you please let me know the right way of doing this? may be
> an example of the command etc to be used?

It's not a command, it's a topology directive.  You'll have to play with it a 
bit yourself; I don't have time to create and test an example to do what you 
want.  Do something simple, like one particle in a small box, something that is 
easily tested and verified, before moving to your complex system.



Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441


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