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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
Dept. of Molecular Biology, TPC15 |  fax:          +1-858-784-8896
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