[gmx-users] Parameterization for noval molecules.

Justin Lemkul jalemkul at vt.edu
Mon Apr 10 00:47:03 CEST 2017

On 4/8/17 10:23 AM, maria khan wrote:
> Dear Gromacs users.
> Can anybody who are good in parameterization, make parameters for the
> molecule of  my interest..As i am a beginner and  was told on this forum
> that parameterization is not  for beginners.

You should identify someone (or several people) who have experience developing 
parameters for the force field you want to use.  Parametrizing new molecules may 
be simple for someone with the right experience, or it may be very 
time-consuming.  But what you're asking for is a collaborative effort that 
should be approached formally.



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


More information about the gromacs.org_gmx-users mailing list