[gmx-users] Acetone parameters and transferability question

Justin Lemkul jalemkul at vt.edu
Sun Oct 12 23:54:13 CEST 2014

On 10/12/14 2:59 PM, Ioanna Styliari wrote:
> Thank you both very much for your very useful comments! Just to clarify, when
> you say "tweak the parameters", would just an investigation of the change of
> the charges be sufficient?

There's no way to know that, but hopefully so.  The charges from ATB would 
appear to me to be somewhat over-fitted, so adjusting them would be the first 
place I would look.  Introducing new atom types means you have to make sure a 
lot more interactions are reasonable.  Simple charge adjustments using existing 
atom types is straightforward, but it may be possible that you need to do more work.



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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