From: Chris Harrison (charris5_at_gmail.com)
Date: Wed Jul 29 2009 - 05:45:08 CDT
Vlad,
Two items:
1) From what date is your CVS? I corrected several bugs on Monday that
might have fixed problems such as this.
2) Can you send your NAMD config file and tclforces script.
Thanks
Chris
-- Chris Harrison, Ph.D. Theoretical and Computational Biophysics Group NIH Resource for Macromolecular Modeling and Bioinformatics Beckman Institute for Advanced Science and Technology University of Illinois, 405 N. Mathews Ave., Urbana, IL 61801 char_at_ks.uiuc.edu Voice: 217-244-1733 http://www.ks.uiuc.edu/~char Fax: 217-244-6078 On Wed, Jul 29, 2009 at 5:27 AM, Vlad Cojocaru < Vlad.Cojocaru_at_eml-r.villa-bosch.de> wrote: > Dear NAMD users, > > I think the problem is similar to the previous "Sorry, combined TI and FEP > is not implemented" bug ... > In SimParameters.C to turn on TI, only the flag "alchThermIntOn" is tested. > > So the fix should be to test for bot "alchOn" and "alchThermIntOn" ... The > same I guess is true for alchFepOn .. > > However, its still strange to me as "alchThermIntOn" should be TRUE only if > alchOn is TRUE ... So, there is something strange happening with these flags > ... > > Best > Vlad > > Vlad Cojocaru wrote: > >> Dear NAMD users, >> >> I still get some strange behavior on NAMD 2.7b1. I compiled the CVS code >> on 24th of July and use it with tcl forces active. Sometimes I get in the >> namd output file 'THERMODYNAMIC INTEGRATION ON" and it looks as if I am >> trying to do some TI simulations but in reality I don't touch anything >> related to TI. I just have a tcl script which I source. >> >> It does not happen with all tcl forces implementations ... >> >> Has anybody seen anything like this ? >> >> Best wishes >> Vlad >> >> > -- > > ---------------------------------------------------------------------------- > Dr. Vlad Cojocaru > > EML Research gGmbH > Schloss-Wolfsbrunnenweg 33 > 69118 Heidelberg > > Tel: ++49-6221-533202 > Fax: ++49-6221-533298 > > e-mail:Vlad.Cojocaru[at]eml-r.villa-bosch.de > > http://projects.villa-bosch.de/mcm/people/cojocaru/ > > > ---------------------------------------------------------------------------- > EML Research gGmbH > Amtgericht Mannheim / HRB 337446 > Managing Partner: Dr. h.c. Klaus Tschira > Scientific and Managing Director: Prof. Dr.-Ing. Andreas Reuter > http://www.eml-r.org > > ---------------------------------------------------------------------------- > > >
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