RAMD in NAMD; bugs and new version 4.0

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Thu Oct 29 2009 - 11:13:39 CDT

Dear NAMD users,

I send this email to the list as there were quite a number of people who
were interested in running Random Acceleration Molecular Dynamics (RAMD)
in NAMD,
To those interested, I have already sent the last available version
(numbered as 3.0, most recently 3.1). However, you should know this
version has some bugs when performing combined RAMD-MD simulations which
I discovered while working on a new version. If you performed (are
performing) pure RAMD simulations, everything works fine.

I have now a new version (4.0) that we are testing here that fixes those
bugs and comes with additional features. For those of you who would like
to test the combined RAMD-MD technique, I could send you the new version
in separate private email, if you wish so. For those of you who started
using version 3.0 or 3.1 already and are performing pure RAMD
simulations, I suggest you stick to that version for now. But as soon as
you think of changing to combined RAMD-MD simulations, please send me an
inquiry about the new version.

Best wishes

Dr. Vlad Cojocaru
EML Research gGmbH
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg
Tel: ++49-6221-533202
Fax: ++49-6221-533298
EML Research gGmbH
Amtgericht Mannheim / HRB 337446
Managing Partner: Dr. h.c. Klaus Tschira
Scientific and Managing Director: Prof. Dr.-Ing. Andreas Reuter

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