Re: ABF on NAMD 2.7b3

From: Chris Harrison (charris5_at_gmail.com)
Date: Tue Dec 21 2010 - 08:20:43 CST

Alex,

Can you copy the colvars config file to the namd-l list? It looks
like JC was the only recipient of your email containing the config
file.

Best,
Chris

On Mon, Dec 20, 2010 at 6:11 PM, JC Gumbart <gumbart_at_ks.uiuc.edu> wrote:
> I can't reproduce that exact error, even using 2.7b3.  One thing I will
> point out though is that some of the keywords you use in the abf block don't
> belong there, but rather in the colvar block.
> Hopefully someone else has some insight.
>
> On Dec 20, 2010, at 4:10 PM, Alex Liu wrote:
>
> I have attached the configuration files.
> Thanks for your help.
> ________________________________
> From: JC Gumbart <gumbart_at_ks.uiuc.edu>
> To: Alex Liu <liu.alex77_at_yahoo.com>
> Cc: namd-l_at_ks.uiuc.edu
> Sent: Mon, December 20, 2010 4:37:54 PM
> Subject: Re: namd-l: ABF on NAMD 2.7b3
>
> Please also copy your configuration file(s), so we can determine if there is
> a mistake there.  The error message suggests you left a necessary input
> field blank.
> On Dec 20, 2010, at 3:03 PM, Alex Liu wrote:
>
> Dear NAMD users,
> I am using NAMD 2.7b3 to run ABF. After running I get an error as below:
>
> colvars:   Initializing a new collective variable.
> colvars:   # name = ProjectionZ
> colvars:   Initializing a new "distance projection on an axis" component.
> colvars:     # componentCoeff = 1 [default]
> colvars:     # componentExp = 1 [default]
> colvars:       Initializing atom group "main".
> colvars:       Error: keyword "" is not supported, or not recognized in this
> context.
> colvars:       If this error message is unclear, try recompile with
> -DCOLVARS_DEBUG.
> FATAL ERROR: Error in the collective variables module: exiting.
> ------------- Processor 0 Exiting: Called CmiAbort ------------
> Reason: FATAL ERROR: Error in the collective variables module: exiting.
>
> Can you please help me? I am using NAMD on super computers. Is there
> something wrong with compiling NAMD by them?
> Thanks
>
>
>
> <config.namd><colvar.in>
>

-- 
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

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