Re: [AMBER] regarding REMD

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Fri, 11 May 2012 13:59:08 -0400

I completely agree- that's why I said "more readily" reproduce. :-)

On Fri, May 11, 2012 at 1:40 PM, David A Case <case.biomaps.rutgers.edu>wrote:

> On Fri, May 11, 2012, Carlos Simmerling wrote:
>
> > I agree with Jason all around, except for the ig=-1. I tend to set the
> seed
> > explicitly just so I can more readily reproduce the simulations. it's not
> > that I think ig=-1 is incorrect, I just feel more comfortable knowing
> that
> > if I run the same input I will get the same output. It does take more
> work.
>
> OK: my $.02 on this question: the program prints out the value of the seed
> that it chose, so you can use this to re-run the job if needed, using the
> printed seed.
>
> It is true that this is not literally "the same input", so it is indeed
> somewhat a matter of taste. But if there is any chance that you might
> forget to reset "ig" for each run, I'd recommend using the -1 option.
>
> ....dac
>
>
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Received on Fri May 11 2012 - 11:00:07 PDT
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