RE: namd27: tclforces activate TI calculation by default

From: Cojocaru,Vlad (vlad.cojocaru_at_eml-r.villa-bosch.de)
Date: Sat Aug 08 2009 - 17:53:16 CDT

Hi George,

I see exactly the same problem .... Don't have a solution yet .. I reported this already ..

If you find a way to deal with it, let me know

Ceau

Vlad

P.S. Toate cele bune :))

-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu on behalf of George Madalin Giambasu
Sent: Sat 8/8/2009 11:12 PM
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: namd27: tclforces activate TI calculation by default
 
Hi,

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.

g++

-- 
________________________________________________________________________
George Madalin Giambasu                        PhD Student
University of Minnesota                        Phone : (612) 625-6317
Department of Chemistry                        Fax   : (612) 626-7541
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Minneapolis, MN USA 55455-0431                 GeorgeMGiambasu_at_umn.edu
York Research Group                            giambasu_at_gmail.com
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