It is not possible to truly freeze internal angles/dihedrals
(SHAKE is actually only an approximate freeze).
jim
On Tue, 23 Jan 2001, Assoc.Prof.Dr.Kritsana Sagarik wrote:
>
> 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
>
>
>
>
----------------------------------------------------------------------------
James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
Mail Stop 0446 (email) caldwell_at_heimdal.ucsf.edu
513 Parnassus Avenue (video) farbauti.compchem.ucsf.edu
University of California (netmeeting)
San Francisco, CA 94143-0446
----------------------------------------------------------------------------
Received on Tue Jan 23 2001 - 08:26:56 PST
