AMBER Archive (2008)

Subject: AMBER: Hydrogen bond energies in explicit solvent.

From: Waqas Nasir (nasirwaqas1983_at_yahoo.com)
Date: Mon Sep 15 2008 - 09:56:34 CDT

Hi,

Hope every thing is working fine at your side.

Just wanted to ask about the HB field for the mdrun with explicit solvent. I have this field zero for the explicit solvent with solventcap option used. Is this because of the ff99 force field or is it due to something else? Is there a way to calculate the energy for HB? Moreover, will this not be the case with ff03 forcefield.

Appreciate your comments,
Thanks,
Waqas.

PS: I am using amber version 8.0 with ff99 and glycam06 forcefields.

      
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