FEP: delta_G, memory of Hamiltonians corresponding to last G value?

From: Sebastian Stolzenberg (s.stolzenberg_at_gmail.com)
Date: Thu Oct 09 2008 - 14:10:20 CDT

Dear All,

in NAMD-FEP, say, I execute the command

runFEPlist {.001 .01 .1} $numSteps

After having calculated delta_G(.001)=G(.01)-G(.001) with exponential
averages of Hamiltonians, will NAMD "memorize" the Hamiltonians
corresponding to G(.01) when next calculating delta_G(.01)=G(.1)-G(.01)?
Or will it re-measure the Hamiltonians corresponding to G(.01) and then
proceed to calculate G(.1) and delta_G(.01)?

Thank you,
Best,
Sebastian

This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:49:56 CST