From: Marc Baaden (baaden_at_smplinux.de)
Date: Fri Nov 18 2005 - 03:18:19 CST
Hi,
there were some previous (but apparently unanswered) messages about
replica exchange within NAMD, in particular the message by Mark
Abraham (maybe there was a reply off-list ??).
I would also be very interested in carrying out REMD simulations with
NAMD, so I wonder whether any extensions, scripts etc. are available
for this ?
Thanks very much in advance.
Marc Baaden
>> From: Mark Abraham (Mark.Abraham_at_anu.edu.au)
>> Date: Mon Oct 31 2005 - 22:57:17 CST
>> Hi all,
>> Reading the very recent J. Comp. Chem 16:1781 paper describing NAMD, I
>> noticed the part where it says "Tcl scripting has been used to implement
>> the replica exchange method[103] using NAMD, without modifying or adding a
>> single line of C++."
>> Reference 103 is the seminal 1999 Chem Phys Lett paper of Sugita and
>> Okamoto, and makes no mention of either NAMD or Tcl scripts. The NAMD
>> documentation and website have no mention of the availability of such
>> scripts.
>> Are these Tcl scripts available, and if so, from whom?
>> Regards,
>> Mark Abraham
-- Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris mailto:baaden_at_smplinux.de - http://www.baaden.ibpc.fr FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217
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