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

-- 

================================================================== 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