abf and tcl scripting in NAMD

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Wed Mar 26 2008 - 11:18:15 CDT

Dear NAMD users,

I have been running abf simulations successfully using a pre-compiled
NAMD binary for our small cluster (amd64 architecture). However, when I
tried to run the same jobs on a different cluster (Linux IA64) where
NAMD 2.6 was compiled from source, I got an error that sounds like
"Warning: Couldn't parse line 45 in configuration file abf.tcl. This
line was: }"
followed by error messages that the abf parameters in the configuration
file are not valid. These errors came after "Info: Sourcing abf.tcl"

My guess is that this happens because this compilation of NAMD 2.6
doesnt allow tcl scripting (although it accepted the "source abf.tcl"
command). Is that correct or is there another possible reason for
getting this type of errors?

If that's correct, the solution is a new compilation to include tcl
scripting support ?? Or maybe an environmental var pointing to the tcl
libraries would fix this ??

Thanks for any suggestions.

Best wishes

P.S. For simplicity of the email, I didnt include here the path to the
abf.tcl script.

Dr. Vlad Cojocaru
EML Research gGmbH
Schloss-Wolfsbrunnenweg 33
69118 Heidelberg
Tel: ++49-6221-533266
Fax: ++49-6221-533298
EML Research gGmbH
Amtgericht Mannheim / HRB 337446
Managing Partner: Dr. h.c. Klaus Tschira
Scientific and Managing Director: Prof. Dr.-Ing. Andreas Reuter

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