Re: [AMBER] random number seed - range

From: case <>
Date: Sat, 24 Jul 2010 09:22:14 -0400

On Sat, Jul 24, 2010, g t wrote:
> I am ruinning a TI calculation. When I set the random number seed value to:
> ig = -1
> The number is not set randomly based on the current date & time.

First, what is you evidence that "ig=-1" is not using a different seed for
each run? (The seed chosen is printed in the output file). This sounds like
a bug, but we need to know the version of Amber, the compiler (+version) and
OS you are using.

Second, note that you generally cannot use "ig=-1" for TI, since the
integration scheme (which depends on ig for ntt=3) needs to be the same
for each of the two groups. So, for TI, you have to manually choose a
different seed for each run, and make it the same in the two mdin files.


AMBER mailing list
Received on Sat Jul 24 2010 - 06:30:03 PDT
Custom Search