From: Victor Kwan (vkwan8_at_uwo.ca)
Date: Sun Dec 03 2017 - 15:15:38 CST
Seems to work with namd 2.12 on windows, but running it with 2.11 on a
Linux cluster gives the following error, which was fixed by removing the
carriage return ('\r') character.
colvars: Initializing a new collective variable.
colvars: # name = r1
colvars: Initializing a new "rmsd" component.
colvars: # componentCoeff = 1 [default]
colvars: # componentExp = 1 [default]
colvars: # period = 0 [default]
colvars: # wrapAround = 0 [default]
colvars: Initializing atom group "atoms".
colvars: # indexGroup = "" [default]
colvars: # psfSegID = [default]
colvars: # atomsFile = merge.pdb
colvars: # atomsCol = B
colvars: # atomsColValue = 1
colvars: # dummyAtom = ( 0 , 0 , 0 ) [default]
colvars: # enableForces = on [default]
colvars: # centerReference = off [default]
colvars: # rotateReference = off [default]
colvars: # enableFitGradients = on [default]
colvars: Error: keyword "" is not supported, or not recognized in
this context.
colvars: Error setting up atom group "atoms".
colvars: If this error message is unclear, try recompiling with
-DCOLVARS_DEBUG.
FATAL ERROR: Error in the collective variables module: exiting.
On 03/12/2017 7:35 AM, Bogdan Marekha wrote:
> Try putting a space between atoms and { in your config file.
>
> Cheers,
> Bogdan
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