AMBER Archive (2004)

Subject: Re: AMBER: NTF

From: David A. Case (case_at_scripps.edu)
Date: Fri Jan 16 2004 - 10:09:27 CST

On Fri, Jan 16, 2004, L Jin wrote:
>
> I am trying to run MD with ntf=6 to constrain some interactions within the
> molecule.

ntf has nothing to do with constraints; it just removes some pieces of the
potential. Anything greater than ntc=3 would generally only be used for
debugging, and then only for single-point energies, not for dynamics or
minimization.

If you want to add constraints, look at section FOUR in the sander section
of the Amber manual.

..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:                   
La Jolla CA 92037  USA            |    http://www.scripps.edu/case
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