Re: ABF colvar error-capped nanotube interaction

From: Giacomo Fiorin (giacomo.fiorin_at_temple.edu)
Date: Sat Mar 19 2011 - 13:54:37 CDT

Sakthi, the message is pretty clear: NAMD can't find the file
"myDistance.in".

Are you maybe running on Windows or some other platform where there is
confusion between lowercase and uppercase file names?

---- ----
  Dr. Giacomo Fiorin
  ICMS - Institute for Computational Molecular Science - Temple University
  1900 N 12 th Street, Philadelphia, PA 19122
  giacomo.fiorin_at_temple.edu
---- ----

On Sat, Mar 19, 2011 at 12:12 PM, sakthi kumaran <persakthi_at_gmail.com>wrote:

> Dear all,
> I tried a ABF calculation on my capped nanotube structure facing each
> other.From the tutorial files I got some idea of doing it. By face some
> errors while executing my program.Here is my error list
>
>
> colvars: Initializing the collective variables module, version 20091218.
> colvars: Error: in opening configuration file "myDistance.in".
> colvars: If this error message is unclear, try recompiling with
> -DCOLVARS_DEBUG.
> FATAL ERROR: Error in the collective variables module: exiting
>
>
> mydistance,in file is
>
>
> colvarsTrajFrequency 2000
> colvarsRestartFrequency 20000
>
> colvar {
> name AtomDistance
>
> width 0.1
>
> lowerboundary 10.0
> upperboundary 3.0
>
> lowerwallconstant 10.0
> upperwallconstant 10.0
>
> distance {
> group1 {
> atomNumbersRange {1-120}
> }
> group2 {
> atomNumbersRange {120-240}
> }
> }
> }
>
>
> abf {
> colvars AtomDistance
> fullSamples 500
> hideJacobian
> }
>
>
>
> Is something wrong here.Help me in fixing the errors why I am getting such
> errors.
>
>
>

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