Lagrange Multipliers 0

bradko... at bradko... at
Wed May 27 14:21:37 UTC 2015


I'm trying to calculate a PMF by integrating forces over a reaction 
coordinate defined by one interatomic distance (defined in the 
colvar/collective sections).  For the attached input, I've turned off all 
other constraints for testing purposes.  The Lagrange multiplier files 
print and, as expected, I get one number each for SHAKE and RATTLE, but 
they're both zero.

What am I doing wrong?


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