[AMBER] The charge of metal center is not integer which handled with MCPB

From: JiYuan Liu <liujiyuan.nwsuaf.edu.cn>
Date: Tue, 21 Feb 2012 14:15:41 +0800

Hi,

I used MCPB to handle with the metal center of my metalloprotein,I can
obtain the AMBER prep and frcmod Files for the metal center,I found that
the sum of the charge with the metal center is 1.00002,it caused the
charge of the complex -4.999980,not a integer.In order to perform the
calculation of MMPBSA,I added TIP3PBOX and 5 Na+ ions,but the charge of
the solvated complex is 0.00002,not zero,is this status normal?could it
affect the accuracy and rationality for MD simulation and MMPBSA
caculataion?

Best Regards
JiYuan 

-- 
Jiyuan Liu
Key Laboratory of Plant Protection Resources and Pest Management,National Ministry of Education
Northwest A&F University
Yangling, Shaanxi
China 712100
Phone: 86-29-87092190
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Received on Mon Feb 20 2012 - 22:30:02 PST
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