AMBER Archive (2000)

Subject: about PMF

From: Kazunori Yamanaka (kazunori_at_pn120.p.chiba-u.ac.jp)
Date: Tue Nov 21 2000 - 01:56:27 CST

I'd like to perform the Free Energy Calculation with
Potential of Mean Force(PMF).
So, I tried to choose a pertubated atom with Xleap, and
to save the file with a perturbation. But I could not do it.

I want to know how to choose a pertubated atom with Xleap.

Please tell me the method in detail.

Thanks for your help in advance.

-----
Kazunori Yamanaka
E-mail kazunori_at_p.chiba-u.ac.jp

Laboratory of Physical Chemistry
Faculty of Pharmaceutical Sciences
Chiba-University