how to get the energy in vacuum of a molecule in NAMD

From: jnsong (jnsong_at_itcs.ecnu.edu.cn)
Date: Wed Jun 22 2011 - 08:36:40 CDT

Dear all,

I want to get energy of a structure in vacuum using NAMD. But I have no
idea how to do this in NAMD. In AMBER, one just set the threshold of
cutoff to be 999 and without box, the method has described in the
tutorial of AMBER. But to NAMD, I haven't found any method to obtain
this energy like in AMBER. So I come here seeking some help.
 
Thanks in advance!

Sincerely,

Jianing

  

-- 
Jianing Song
Ph. D. Student 
Institute of Theoretical and Computational Sciences
Dept. Phys.
East China Normal University
200062
3663 North Zhongshan Road
Shanghai, P. R. China

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