[gmx-users] g_gyrate

David spoel at xray.bmc.uu.se
Fri Sep 26 07:41:01 CEST 2003

On Fri, 2003-09-26 at 03:55, Dallas Warren wrote:
> David,
> > just periodic boundary conditions.
> OK, thought that might be the other possible thing causing problems.
> This pops up a bit I have noticed.  For the developers, is it possible
> to integrate support of the pbc into these scripts?  I know there are
> a few tricks to get them supporting the pbc, but have no idea if it
> will fit in with the various GROMACS scripts.   A colleague here has
> implemented it into a package of Perl scripts that he has written to
> manipulate various simulation files.
It is *possible* of course. One would just have to call the routines
that are already in trjconv. But it's work...

Actually I'm working on making a frontend in python for all analysis,
maybe it will be possible at that level..
> Catch ya,
> Dr. Dallas Warren
> Research Fellow
> Department of Pharmaceutical Biology and Pharmacology
> Victorian College of Pharmacy, Monash University
> 381 Royal Parade, Parkville VIC 3010
> dallas.warren at vcp.monash.edu.au
> +61 3 9903 9083
> --------------------------------------------------------------------------
> When the only tool you own is a hammer, every problem begins to
> resemble a nail.
David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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