AMBER Archive (2003)

Subject: Re: AMBER: Pressure during MD

From: David A. Case (case_at_scripps.edu)
Date: Mon Nov 17 2003 - 21:03:47 CST


On Mon, Nov 17, 2003, Joo Barroso wrote:
>
> &wt TYPE='NTB', istep1=0, istep2=10000, value1=1,
> value2=1,
> &end

It doesn't work this way. "NTB" is not one of the valid variables for
the a weight change: see section TWO of the sander portion of the manual
for a list of what is allowed as a "TYPE".

If you want to switch from constant volume to constant pressure, you need
to start a new run.

..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