ABF - coordNum collective variable

From: Adam Skelton (mradamskelton_at_hotmail.com)
Date: Thu Mar 15 2012 - 15:27:07 CDT

Dear NAMD developers/experts,

I was just wondering if the coordnum collective variable works at the
moment (with ABF).

I get this error message when I tried to use it in the same way I would
with a distance collective variable.

colvars: Error: one or more of the components of colvar "COMDistance"
does not support system force calculation.
colvars: If this error message is unclear, try recompiling with
FATAL ERROR: Error in the collective variables module: exiting.

here is my input file

colvar {
    name COMDistance
outputSystemForce no
lowerboundary 0
    upperboundary 10

    lowerwallconstant 100
    upperwallconstant 100

coordNum {
group1 {
atomnumbers {44128 44129}
group2 {
atomsFile mid1.pdb
   atomsCol B
   atomsColValue 1


abf {
colvars COMDistance
fullSamples 50

I am using the windows executable (NAMD_2.8_Win32-multicore), downloaded
yesterday, but have run into similar problems with different versions too.

I would appreciate any help, this would be a very useful collective
variable for me!

Thank you in Advance


This archive was generated by hypermail 2.1.6 : Tue Dec 31 2013 - 23:21:46 CST