[AMBER] net charge issue during constant pH simulation with explicit solvent model

From: zhonghe xu <zhonghexu01.163.com>
Date: Wed, 18 Nov 2015 15:19:34 +0800 (CST)

Hi Jasonú║

I appreciate your reply about the temperature issue. I have other concern about PME calculation in
constant pH simulation with explicit solvent model. Due to the net charge of system, Ewald or PME
calculation may be generate some error. In order to circumvent this issue, is there other method in Amber 14
 to handle long coulomb calculation for system running with periodic boundary condition?
Thanks in advance!




Zhonghe Xu
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Received on Tue Nov 17 2015 - 23:30:03 PST
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