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,
Fabian
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
http://bku.technion.ac.il
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Received on Mon Dec 21 2015 - 05:00:03 PST
