Re: tabulatd potentials

From: Arturas (in_ubique_at_yahoo.com)
Date: Thu Dec 29 2011 - 14:11:43 CST

Sorry for troubling - solved.
Art

________________________________
 From: Arturas <in_ubique_at_yahoo.com>
To: namd-l_at_ks.uiuc.edu
Sent: Thursday, December 29, 2011 1:09 PM
Subject: namd-l: tabulatd potentials
 

Hi,

I was testing Tabulated potentials. My system (gold nanoparticle + small organic molecule) worked well with standard CHARMM potential (vacuum, NVT). But it "exploding" when I initialize tabulated potential option. Maintaining standard CHARMM FF, I have added just an additional tabulated potential describing gold atom and carbonyl atom nonbonded interactions (tabulated file is attached). Please, advice about the potential cause of this issue.

Arturas

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