How to write different DCD files for separate MD runs in one simulation?

From: Yinglong Miao (yimiao_at_indiana.edu)
Date: Tue Apr 15 2008 - 13:55:14 CDT

Hi,

I have a question about how to write different DCD files for separate runs
in one NAMD simulation. In one of my simulations, I tried the following:

  DCDfile ${outputname}_1.dcd
  run 200
  DCDfile ${outputname}_2.dcd
  run 200

But it turned out that I cannot name different DCD files for the two run
parts like this:

TCL: Setting parameter DCDfile to 1cwp-vmd-H-out_2.dcd
FATAL ERROR: Setting parameter DCDfile from script failed!

So I am writing to check whether NAMD 2.6 provides such an option. If so,
what did I do wrong? If not, can anybody tell me how to modify the source
code easily for my purpose? Your help will be greatly appreciated.

Thanks,
Long

-- 
Yinglong Miao
Ph.D. Candidate
Center for Cell and Virus Theory
Chemistry Department, Indiana University
800 E Kirkwood Ave Room C203A, Bloomington, IN 47405
Tel: 1-812-856-0981

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