Someone else might be able to offer some more insight than me on this, but
I don't think irest=0 ignores the previous restart files as much as it just
doesn't acknowledge them at all? I remember that you have to use a ntx
value (5? 7?) as well as irest=0 to get a new start. I'd double check the
manual, though.
I don't think that ig=-1 is enough to make an independent run, since you're
still using the same velocities. The first option seems like a much better
option.
Best,
Kenneth
On Saturday, April 25, 2015, Soumendranath Bhakat <
bhakatsoumendranath.gmail.com> wrote:
> Dear Amberists,
>
> Just a small query. I am planning to run two independent production run
> from a equlibrated system (equi.rst file).
>
> I am setting up md.in with keywords irest=0 and ig=-1. Am I doing right? I
> believe setting up irest=0 with ig==1 will start an independent simulation
> from the last restart file (equil.rst).
>
> Or if I only add irest=1 and ig=-1 then the ig=-1 will add random seed to
> each simulation which will make them independent.
>
> Please clarify.
>
> Regards,
> SB
>
> --
> Thanks & Regards;
> Soumendranath Bhakat
> Research Assistant, Division of Biophysical Chemistry, CMPS, Lund
> University, Sweden
> Homepgae: https://cbiores.wordpress.com/
> Past: Molecular Modelling and Drug Design Research Group
> Discipline of Pharmaceutical Sciences
> UKZN, Westville
> Weblink: http://soliman.ukzn.ac.za/Home.aspx
> and Department of Pharmaceutical Sciences
> Birla Institute of Technology, Mesra, India
> in.linkedin.com/pub/soumendranath-bhakat/15/79b/b9/
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>
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Received on Sat Apr 25 2015 - 05:30:02 PDT
