AMBER Archive (2003)

Subject: Re: AMBER: SHAKE Problem

From: David A. Case (case_at_scripps.edu)
Date: Wed Aug 06 2003 - 16:52:21 CDT


On Wed, Aug 06, 2003, Richard Smith wrote:
>
> I am using sander_classic of AMBER6 to equilibrate a protein in an
> octahedral box of TIP3P water. I am using periodic boundary conditions
> with constant pressure to increase the temperature from 50 - 310K in 50
> K increments at 10 ps each with a 0.002 ps time step

You can't do this. You need to equilibrate a constant volume to the desired
temperature, and *then* turn on constant pressure to get the density adjusted.

It's not clear that this is causing your problem, but it is certainly worth
a try.

...good luck....dac

-- 

================================================================== David A. Case | e-mail: case_at_scripps.edu Dept. of Molecular Biology, TPC15 | fax: +1-858-784-8896 The Scripps Research Institute | phone: +1-858-784-9768 10550 N. Torrey Pines Rd. | home page: La Jolla CA 92037 USA | http://www.scripps.edu/case ================================================================== ----------------------------------------------------------------------- The AMBER Mail Reflector To post, send mail to amber_at_scripps.edu To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu