[gmx-users] force field

Justin Lemkul jalemkul at vt.edu
Fri May 9 14:21:37 CEST 2014

On 5/9/14, 1:12 AM, elham tazikeh wrote:
>   Dear Justin
> thanks for your quick reply
> i,mgoing to simulate zinc ion on Amyloid beta peptide at 300k...and i
> choose 1ZE9 as pdb
> my choice is correct or i have to pdb of protein without  cation for my
> work or can i delete zinc ion  effect in that pdb?
> for force field choosing ,i think Opls is appropriate for this
> simulation...isn,t it?

These are all issues you should discuss with an adviser and colleagues.  If you 
have Gromacs-specific questions, post them here, but the purpose of this list is 
not to design your experiments for you.



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

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


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