On Fri, Nov 22, 2002, Marcela Madrid wrote:
> If I use ntx=7, irest=0,
> will this ignore the velocities in the input file (restrt)
> and generate new velocities ?
Yes, this will generate randomized velocities, using the input values
of tempi (to the initial temperature) and ig (to determine which pseudo-random
sequence of numbers to use.)
Be aware that the default value of tempi is zero; that's probably not what
you want, so you will have to enter some non-zero temperature in the input
file.
..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
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Received on Fri Nov 22 2002 - 18:36:28 PST
