RE: namd27: tclforces activate TI calculation by default

From: Cojocaru,Vlad (
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



P.S. Toate cele bune :))

-----Original Message-----
From: on behalf of George Madalin Giambasu
Sent: Sat 8/8/2009 11:12 PM
Subject: namd-l: namd27: tclforces activate TI calculation by default

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       
York Research Group                  

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