Dr. Masataka Nagaoka
_/_/_/_/_/ Professor
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_/ Graduate School of Information Science,
_/_/_/_/_/ Nagoya University, Chikusa-ku, Nagoya 464-8601, JAPAN
E-mail: mnagaoka.is.nagoya-u.ac.jp
http: //frontier.ncube.human.nagoya-u.ac.jp/
Tel&Fax: +81-52-789-5623
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Dear Dr. Tomasz Borowski,
I am Prof. Masataka Nagaoka at Nagoya University, JAPAN.
Such a research as you are now interested in, is one of current projects of our
group. I am sending some recent results which have been publised in Journals.
If you are interested in them, please e-mail for further discussion.
Best regards,
Masataka
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>Dear All,
>
>I'd like to do FEP calculations along (ab-initio)
>reaction path for a small organic system in water.
>(to get the solvation contribution to the activation
>free energy). Let's say I have the coordinates for
>several points along this path with corresponding
>RESP charges. Can I use sander to do TI along this
>path? I assume I can perturb the charges and VDW
>parms, but can I change the geometry when changing
>lambda?
>
>I'll be greatful for any suggestions,
>
>best regards,
>
>Tomasz Borowski
>
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Received on Wed Dec 01 2004 - 12:53:00 PST
