Hi all,
So I've gathered that ncsu_smd support is not available for steered MD in
pmemd.cuda, but jar=1 is. I've also seen that I can define groups and not
just single atoms for the steered MD pulling (so that the distance that I'm
changing is between the center of mass of two selections for example).
However, is there a way to specify the direction of pulling (along some
vector for example) when using jar=1? Thanks for any input.
Kind regards,
Joe
--
Joseph Baker, PhD
Assistant Professor
Department of Chemistry
C101 Science Complex
The College of New Jersey
Ewing, NJ 08628
Phone: (609) 771-3173
Web: http://bakerj.pages.tcnj.edu/
<https://sites.google.com/site/bakercompchemlab/>
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Received on Mon Feb 23 2015 - 14:30:02 PST
