AMBER Archive (2002)

Subject: Re: ntx=7, irest=0

From: David A. Case (case_at_scripps.edu)
Date: Fri Nov 22 2002 - 20:36:28 CST

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 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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