From: Neelanjana Sengupta (senguptan_at_gmail.com)
Date: Fri Apr 30 2010 - 05:34:29 CDT
Dear NAMD experts,
I am trying to calculate the free energy change between 2 atom groups (~50
atoms each) as a function of their coordination number (C), using the colvar
module with adaptive biasing force.
According to the manual, one should get the free energies as a fn. of C
(which should go from ~0 to ~2500 for me). However, my .pmf gives x_i in the
range from 0 to 8 (my lower and upper boundaries), *and each A(x_i) is 0*!
Similar things are reported in the .grad and .count files.
Can I get some help here? Here are the key parts of my input:
Thanks and regards,
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:54:04 CST