AMBER Archive (2001)

Subject: Freze solute molecules in AMBER

From: Assoc.Prof.Dr.Kritsana Sagarik (kritsana_at_sura2.sut.ac.th)
Date: Tue Jan 23 2001 - 06:58:34 CST

Dear Sir,

I am a new amber user. I got a problem in freezing
the internal coordinates of solute molecule. What I
want to do is just to simulate a rigid solute molecule
in 216 rigid water molecules. SHAKE only freezes
the bond.

In the simulations only translational and rotational
motions of the solute as well as water molecules are allowed.
I read FAQ but it seems to me not very clear.

Looking forward to your answer

Krisana