[gmx-users] How to calculate protein-surface interaction energy
jalemkul at vt.edu
Sun Oct 19 05:19:10 CEST 2014
On 10/18/14 10:41 PM, James Lord wrote:
> Hi Justin,
> Here is the uploaded files on 4share.
Well, I tried clicking three different things that said download, but every one
of them tried to download software, spam, or charge me money, so I'm going to
assume that the files you sent me off-list are the same ones you've posted here.
If that's not the case, please find a better place to share files. Google
Docs works well.
How many different systems do you have? You said before you had an all-atom
surface of polyethylene. This system is a united-atom layer of decane. If you
want people to spend time helping you, you need to provide accurate information.
This system behaves correctly - there is a zero interaction energy (both
Coulomb and LJ) at t=0, so it is fine. But I don't know what I'm supposed to be
spending my time doing, because this isn't the system you described before as
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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