[gmx-users] Carboxylate OPLS-AA parameters

[Justin Lemkul]

On 1/25/14, 3:17 PM, rankinb wrote:
> I obtained the charges from the oplsaanb.itp file in the gromacs/share/top
> directory.  Do you know of a reference that provides the OPLS-AA parameters
> for Asp or Glu?
>

The aminoacids.rtp file has them.  The charges in ffnonbonded.itp are never used 
for anything; don't pay much attention to them.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
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University of Maryland, Baltimore
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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