AMBER Archive (2002)

Subject: Re: ramdomized start velocities

From: David A. Case (case_at_scripps.edu)
Date: Fri Nov 08 2002 - 13:20:54 CST


On Fri, Nov 08, 2002, Arvid Soederhaell wrote:

> What then happens is that all structures that
> are generated are identical! I thought that the start velocities in an MD
> run are supposed to be random, and hence follow different trajectories...
> What have i done wrong?

You need to set the pseudo-random number seed to a different value for
each run; see the IG variable.

(Computers are really determinisitic machines: if you give the same program
the same input, you really want to get the same result.)

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