回复: about User-Defined Forces

From: bay__gulf618_at_sina.com
Date: Mon Jan 18 2016 - 05:23:00 CST

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Dear Jun,
I think you could try "Tabulated nonbonded interaction parameters "
http://www.ks.uiuc.edu/Research/namd/2.11/ug/node23.html#SECTION00082700000000000000

Jian LIU




 
发件人： 高军
发送时间： 2016-01-18 17:28
收件人： namd-l
主题： namd-l: about User-Defined Forces
Dear NAMD，

      I am trying to use User-Defined Forces in NAMD to do simulation. In the simulation, we want to replace non-bond interaction between two atoms by User-defined forces. So, the question is how can we only deduct the force of these two atoms including VDW term and electrostatic term？we have checked "pair interaction”, but it can’t read out the force on the fly.
      Any suggestion?

Thanks!

Dr. Jun Gao
Professor in Computational Biochemistry
College of Informatics,
Huazhong Agricultural University
1st Shizishan Street,Wuhan 430070, P. R. China

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