AMBER Archive (2006)

Subject: AMBER: specifying RSOLV when calculating 2003 force field charges

From: Kenley Barrett (kenley.barrett_at_gmail.com)
Date: Fri Feb 24 2006 - 14:50:07 CST


Dear AMBER community,

I am using GAMESS and RESP to create a library file for a methylated
histidine, according to the procedure described in Duan et al. 2003. I am
using IEFPCM continuum solvent model, as described in the article. But I
don't know how to define the solvent radius to match the Duan et al.
calculations. Could someone please tell me how to define RSOLV (solvent
radius)?

Thank you very much in advance for your help.

Kenley

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