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

From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Tue Apr 15 2008 - 15:34:11 CDT

Apparently I should read the manual too... thanks for pointing that out
Victor...

V.Ovchinnikov wrote:
> 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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