From: Aurum Bai (javacfish_at_yahoo.com.cn)
Date: Mon Feb 22 2010 - 03:28:31 CST
Dear all,
When I run the "hydration free methane" of "ABF tutorial", I found some wrong with this tutorial.
For ABF config file (Transport-widdown1.in):
...................................................
distanceZ {
group {
atomNameResidueRange { OH2 1-955 }
}
group {
atomnumbers { 1 2 3 4 5 }
..................................................
#> run "namd2 abf-window1.conf", then err happen:
"
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: Error: definition for atom group "main" not found.
colvars: If this error message is unclear, try recompile with -DCOLVARS_DEBUG.
FATAL ERROR: Error in the collective variables module: exiting.
"
It is obivous that it use the wrong syntax of "distanceZ". The distanceZ need add "main group" and "ref group".
1. But I do not know how to do it? who can help me write a config file of distanceZ or other solve method?
2 And if I want to project a reaction coordinate on x- or y-axis, How do I
do? I do not find distanceX or distanceY?
Thanks
javacfish
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