AMBER Archive (2004)

Subject: Re: AMBER: sander + ew_legal.h

From: David A. Case (case_at_scripps.edu)
Date: Fri Apr 02 2004 - 19:34:32 CST

On Fri, Apr 02, 2004, Carsten Detering wrote:
>
> I am running a simple gas-phase minimization, using this input
>
> Minimization of dUMP i the gas-phase
> &cntrl
> imin=1, maxcyc=1000, ntmin=1, ncyc=500, ntpr=10
> &end

To run a "gas-phase" simulation you really want a non-periodic calculation.
That is, you should set up your system without a periodic "box", then set
ntb=0 in the input file, along with a large cutoff, say cut=99.

You can see an example of this sort of calculation in the $AMBERHOME/test/dmp
directory.

...good luck..dac 

-- 

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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:                   
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