[AMBER] ig=-1 for multi production runs

From: Fabian gmail <fabian.glaser.gmail.com>
Date: Mon, 21 Dec 2015 14:31:01 +0200

Dear Amber experts,

Maybe I have a trivial question, but I would like to know if I do run 10 ns in say 5 x 2 ns runs, I guess I need to use ig = -1 only in the first one or in the equilibration stage only to get different samplings for let’s say 3 different such full runs (min + equil + prod) correct?

I mean I don’t need to use ig=-1 in each of the 5 production runs which each of them will use the previous .rst file as the starting velocities and positions, so ig is not necessary, as I want to continue with the conditions saved in the last .rst of the previous prod.rst file, is that correct?

Thanks a lot,


Dr. Fabian Glaser
Head of the Structural Bioinformatics section

Bioinformatics Knowledge Unit - BKU
The Lorry I. Lokey Interdisciplinary Center for Life Sciences and Engineering
Technion - Israel Institute of Technology, Haifa 32000, ISRAEL

fglaser at technion dot ac dot il
Tel: +972 4 8293701

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Received on Mon Dec 21 2015 - 05:00:03 PST
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