AMBER Archive (2002)

Subject: Re: about ew_legal.h

From: David Case (case_at_scripps.edu)
Date: Wed May 01 2002 - 11:10:36 CDT

On Tue, Apr 30, 2002, X. Tan wrote:
>
> I tried to follow the tutorial of biotin to do MD simulation with cap
> water, but I got the following message when run minimization.
>
> -------------------------------------------------------
> Amber 6 SANDER Scripps/UCSF 1999
> -------------------------------------------------------

You are supposed to use sander_classic (not sander) to run this tutorial.

If you want to try sander, you will have to set ntb=0 in the input file,
in order to tell the program that you do not have a periodic system.

(ntb=0 is the default in sander_classic, but ntb=1 is the default in
sander).

There are probably other changes that would be required if you were to use
sander, as well....

...hope this helps...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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