[gmx-users] Need of mdp files

Justin Lemkul jalemkul at vt.edu
Thu Feb 19 13:52:52 CET 2015

On 2/19/15 12:59 AM, Antara mazumdar wrote:
> Hi,
> I am trying to simulate a peripheral membrane protein in a heterogenous
> lipid bilayer of DOPC and DOPG using charmm 36 force field in GROMACS. i
> need mdp files for NPT, NVT, steep and MD to check whether the conditions i
> am using to simulate my system are appropriate or not.

It's more efficient if you show us what you're doing (i.e. post your files) and 
we can comment.  Beyond that, we've been discussing CHARMM36 membrane 
simulations in detail in the last few days, in which I have (several times) 
posted commentary and links to proper settings.




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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