AMBER Archive (2003)

Subject: general minimisation methods

From: S.Swaminathan (swamy_at_www.cdfd.org.in)
Date: Fri Apr 04 2003 - 18:26:48 CST

Dear All

What is the general/default method used for energy
minimisation among these 3 methods

(a).Steepest Descent
(b).Conjugate Gradient
(c).Truncated Newton ?

NCYC, NTMIN deal with (a) and (b) above.
How to do a Truncated Newton minimisation in Amber ?
Please illustrate with example.

thanks
Swaminathan

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S.Swaminathan
Technical Officer - Bioinformatics
Centre for DNA Fingerprinting & Diagnostics (CDFD)
ECIL Road, Nacharam,
Hyderabad - 500 076
Tel: 27151344,346 Extn. 1207/1208
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