[AMBER] Regarding "Total unperturbed charge: -0.507900" on CYP1A1

From: Prajwal Nandekar <prajwal.pharm07.gmail.com>
Date: Thu, 14 Jul 2011 00:14:54 +0530

Dear Amber users,

I am performing MD simulation studies on cytochromeP450 1A1 with Heme and
I have prepared the protein-Heme-substrate complex. After adding TIP3
WaterBox, the whole system is showing "*Total unperturbed charge: -0.507900
Can you please suggest me, whether I shall proceed with -0.507 charge on
protein complex or with ~ +0.5 charge by adding one Na+ ?

*Prajwal Nandekar
Ph. D. Scholar
Department of Pharmacoinformatics
National Institute of Pharmaceutical Education and Research (NIPER)
Sector 67, S.A.S. Nagar, (Punjab) INDIA-160062
Mob. 09780741228*
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Received on Wed Jul 13 2011 - 12:00:03 PDT
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