AMBER Archive (2006)

Subject: Re: AMBER: coordinate files

From: David A. Case (case_at_scripps.edu)
Date: Wed Sep 20 2006 - 20:22:47 CDT

On Tue, Sep 19, 2006, Ed Pate wrote:
>
> I would like to try and save disk space and speed up
> trajectory analysis by writing out a separate coordinate file for just
> the probe atoms as a function of time. Could someone point me to the
> subroutines where the mdcrd file is written and where ntwx and the other
> output control parameters are checked? Are there any other problems I
> should be thinking about?

Look at the corpac() routine in $AMBERHOME/src/sander/dynlib.f, or in
$AMBERHOME/src/pmemd/src/runfiles.fpp.

It should be simple to modify this to do what you want.

...good luck...dac

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