AMBER Archive (2003)

Subject: Re: AMBER: about some of the cards in Sander 7

From: Rhonda Torres (torres_at_scripps.edu)
Date: Wed Nov 12 2003 - 14:35:43 CST

Hi Pingna,

ntx=7 is O.K. for an MD restart.

npscal=0 is the default in Amber (uniform coordinate scaling).

ndfmin =0 (default) is recommended, unless you are performing a
belly run, etc. See p.167 in Amber 7 manual.

Rhonda

Rhonda A. Torres
The Scripps Research Institute
Department of Molecular Biology
10550 N. Torrey Pines Rd. TPC 15
La Jolla, CA 92037

email: torres_at_scripps.edu
phone: (858) 784-9781
fax: (858) 784-8896
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