VMD-L Mailing List

From: root (root_at_liposome.genebee.msu.su)
Date: Thu Jan 08 1998 - 12:41:39 CST

---------- Forwarded message ----------
Date: Thu, 8 Jan 1998 16:04:17 +0200 (GFT Standard Time)
From: Leif Laaksonen <laaksone_at_csc.fi>
To: Konrad Hinsen <hinsen_at_ibs.ibs.fr>
Cc: root_at_liposome.genebee.msu.su, chemistry_at_infomeister.osc.edu
Subject: Re: CCL:md rookie update

Hi,

If you aren't worried about loosing the last decimal of the accuracy you
can use my small FORTRAN program for CHARMM trajectories for the
formatting/unformatting at:

http://laaksonen.csc.fi/gopenmol/distribute/linux/charmmtrj.f

I mostly use the program to move the trajectories between different
types of machines.

Regards,

-leif laaksonen

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On Thu, 8 Jan 1998, Konrad Hinsen wrote:

> > The dcd trajectory format is machine-dependant; there is a other-endian
> > filter out there which I haven't been able to get to work, however.
>
> The Molecular Modelling Toolkit (MMTK), available at
> http://starship.skyport.net/crew/hinsen/mmtk.html, allows conversion
> of DCD files into machine-independent netCDF files. The inverse
> conversion is not yet implemented, but MMTK contains plenty of
> analysis functions to do whatever you want with the netCDF trajectory
> files.
> --
> -------------------------------------------------------------------------------
> Konrad Hinsen | E-Mail: hinsen_at_ibs.ibs.fr
> Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28
> Institut de Biologie Structurale | Fax: +33-4.76.88.54.94
> 41, av. des Martyrs | Deutsch/Esperanto/English/
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