[gmx-users] Coulomb values

[Justin Lemkul]

On 6/19/17 5:43 AM, Merril Mathew wrote:
> Dear Gromacs users,
> 
> I was trying to extract electrostatics and van der Waals interactions for
> specific lipid molecules in the system I simulated. I assume you can get
> the coulomb and LJ values from energy. But why is there more than one
> options to select for both Coulomb and LJ from the list.?
> 

Because there are intramolecular terms (1-4), short-range (SR, within 
rcoulomb/rvdw) and potentially long-range (LR) in the case of a twin-range 
cutoff, and the PME terms (Coul-recip) if you used PME.  It's not just as simple 
as electrostatic and vdW energy - it's dependent on the chosen algorithms and 
nonbonded setup.

-Justin

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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