Lagrange Multipliers 0
bradko... at gmail.com
bradko... at gmail.com
Wed May 27 14:21:37 UTC 2015
Hello!
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?
Thanks!
-Brad
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