Subject: Re: CCL:trajectory file conversion (update)

From: Rick Venable <[email-masked]>
Date: Thu, 21 Mar 2002 21:50:10 -0500

The f.p. difference I mentioned for CHARMM vs. CHARMm would seem to be
historical; both use double precision (REAL*8) for coordinate and other
f.p. numbers, and have for some time (years).  I have not yet determined
why I had problems with flipdcd previously-- but I plan to try again
> from source (rather than pre-compiled Linux binary).

I should also note that the trajectory transfer format (produced by DYNA
FORMAT, converted back to binary via DYNA UNFORMAT) was changed at ca.
CHARMM v. 27, in a way that lost backwards compatibility.  It is
strongly recommended that the same CHARMM version be used on both
machine types in order to accomplish trajectory transfer via this
mechanism.

Finally, I should note that while CHARMM is not free, it is available as
academically licensed source for a modest fee, a well crafted letter,
and a bit of patience.  Here's the information from the Karplus group:

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We distribute the source code of the CHARMM program with documentation
to individual academic research groups for a $600 licensing fee. CHARMM
runs on a variety of UNIX workstations, including the SG Indigo
machines. No graphics are necessary. The present version of the program
being distributed is C28.

The license is issued to the head of a laboratory or research group.
Please send a letter with the full name and title of the professor in
charge of your group and formal mailing address. Describe briefly the
kind of research for which you intend to use the CHARMM program and the
computers you will be using. The letter should be addressed to:

The CHARMM Development Project
Professor Martin Karplus
Department of Chemistry & Chemical Biology
12 Oxford Street
Harvard University
Cambridge, Massachusetts 02138

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Rick Venable           29/500
FDA/CBER/OVRR Biophysics Lab
1401 Rockville Pike    HFM-419
Rockville, MD  20852-1448  U.S.A.
(301) 496-1905   [email-masked]
ALT email:  [email-masked]
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