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

From: V.Ovchinnikov (ovchinnv_at_MIT.EDU)
Date: Tue Apr 15 2008 - 15:14:20 CDT

You should read the manual, Long.

For example
http://www.ks.uiuc.edu/Research/namd/2.6/ug/node11.html#SECTION00052200000000000000
tells you what the `output' keyword does with multiple runs.

Victor

On Tue, 2008-04-15 at 14:55 -0400, Yinglong Miao wrote:
> 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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