From: George Madalin Giambasu (giambasu_at_gmail.com)
Date: Sat Aug 08 2009 - 16:12:34 CDT
This applies to the latest cvs namd27 version (Aug 7th): when trying to
use tclforces (eg constraining a bond lentgh) namd activates the TI
calculation and dies immediately, without any outputed eror . This
happens for a regular plain NPT MD simulation.
Forcing "alch off" in the input doesn't change anything.
-- ________________________________________________________________________ George Madalin Giambasu PhD Student University of Minnesota Phone : (612) 625-6317 Department of Chemistry Fax : (612) 626-7541 207 Pleasant St. SE e-mail: Minneapolis, MN USA 55455-0431 GeorgeMGiambasu_at_umn.edu York Research Group giambasu_at_gmail.com http://theory.chem.umn.edu/ ________________________________________________________________________
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