Subject: Question about CMC/MD output

From: William Wei <[email-masked]>
Date: Wed, 12 Dec 2001 11:35:19 -0500

Hi, dear CCLers and amber users,

I have some questions while I try to understand the output of examples
of amber CMC/MD. Any reply and hint is appreciated.

1. Are the Current MC energies (EMCRES) in the MCFIL the potential
energies(eptot) in mdout(-o) file? If yes, the eptots in the file mdout
should be found in the file MCFIL, but it does not match. If not, could
you give me hint to find it out?
2. In the MSRCT file, I can not find the illustration for the format
after the accumulated boltzmann probability of the species. Could you
please help me on that?

Thanks and have a nice day.

William.

--
William Wei                    Tel: 1-416-946-7551 (Lab.)
Faculty of Pharmacy            Fax: 1-416-978-8511
19 Russell Street              Email: [email-masked]
Toronto, ON. M5S 2S2, Canada          [email-masked]