[AMBER] Question about Extra Point

From: zhouhaibin2008.ok <zhouhaibin2008.ok.163.com>
Date: Fri, 22 May 2015 15:14:07 +0800 (CST)

Dear Amber users,
    Recently, I calculated the solvation energy of an organic molecule with chlorine atoms included. Better strategy is to add virtual sites(massless) to chlorine atoms. These virtual sites are pure charge sites with no Lennard-Jones interaction. I wonder if it is feasible to perform molecular dynamics with this virtual sites by the PMEMD engine or there are some tutorials I can refer.

Xiangyu Jia
State Key Laboratory of Precision Spectroscopy
& Department of Physics, 
East China Normal University, Shanghai 200062, China
华东师范大学物理系 精密光谱国家重点实验室
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Received on Fri May 22 2015 - 00:30:02 PDT
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