From: Niklaus Johner (niki.johner_at_gmail.com)
Date: Tue Sep 30 2014 - 01:15:25 CDT
Yes you should at least give some thoughts to the problem and try to reproduce the error before sending an E-mail to the mailing list. This includes looking at the output of your simulation. I'd guess one of your 2 simulations has simply crashed...
Did you run the same system with no colvar restraints? Did all three terminated normally?
Best,
Niklaus
On Sep 29, 2014, at 7:10 PM, Giacomo Fiorin wrote:
> It looks to me that if you can send the very same email twice, you can also repeat the original run to see if you can reproduce the original file size.
>
> On Mon, Sep 29, 2014 at 12:38 PM, Mihaela Drenscko <quo.physics_at_gmail.com> wrote:
>
>
>
> Hello,
>
> I obtained far different sizes dcd files (with different number of frames for the same number of steps) when I run colvar simulations with rgyr and distance included for PCL (also different sizes dcd files with rgyr but no distance included). Is that normal, not to have the same number of frames? All I did was to modify rgyr amplitude of fluctuations width from 0.5A to 2.5A.
>
> Thank you,
> Mihaela
>
>
>
>
> --
> Giacomo Fiorin
> Assistant Professor of Research
> Institute for Computational Molecular Science (ICMS)
> College of Science and Technology, Temple University
> 1925 North 12th Street (035-07), Room 704D
> Philadelphia, PA 19122-1801
> Phone: +1-215-204-4213
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>
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