AMBER Archive (2004)

Subject: AMBER: end point contribution in MCTI

From: Cai, Yufeng (Yufeng.Cai_at_umassmed.edu)
Date: Fri Nov 05 2004 - 08:12:11 CST

Dear all,
    I read a paper of doing MCTI using charmm package. In which they run
MD on the separate lambda value: 0.02 0.1 0.2...0.9 0.98, and use
trapezoidal rule to calculate the energy between lambda 0.02 and 0.98.
Then calculate the end point contribution separately.
    In sander MCTI, a table of lambda value and weight is provided in
the manual. The weights add up to 1. And I don't understand how people
get these lambda values and weights. Are we assuming that the end point
energy will be smooth in sander?
    Any opinion is appreciated.

Thanks,
Yufeng

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