From: Brian Bennion (brian_at_youkai.llnl.gov)
Date: Fri Oct 22 2004 - 14:37:37 CDT
Perhaps a simple command to rename the file after the initial one is
written might get around this problem.
Brian
On Thu, 21 Oct 2004, Leandro Martinez wrote:
> I'm performing a simulated annealing MD and I'm trying to write the output
> to multiple dcd files, one for each temperature. I tried the following script:
>
> temperature 898.15
> for { set TEMP 898.15 } { $TEMP >= 298.15 } { set TEMP [ expr $TEMP - 1.0 ] } {
> outputname protein_out$TEMP
> rescaleTemp $TEMP
> run 50000
> }
>
> The temperature is being scaled just fine, the the first output name
> protein_out898.15 is not changed so that the frames from each
> temperature are output to a different dcd file.
> It seems that namd ignores further outputnames once it finds one. It
> is possible to
> do what I want?
> Thanks in advance,
> Leandro.
>
*****************************************************************
**Brian Bennion, Ph.D. **
**Computational and Systems Biology Division **
**Biology and Biotechnology Research Program **
**Lawrence Livermore National Laboratory **
**P.O. Box 808, L-448 bennion1_at_llnl.gov **
**7000 East Avenue phone: (925) 422-5722 **
**Livermore, CA 94550 fax: (925) 424-6605 **
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