From: Sellers, Michael S. (Cont, ARL/WMRD) (michael.s.sellers.ctr_at_arl.army.mil)
Date: Fri Oct 29 2010 - 08:23:41 CDT
Classification: UNCLASSIFIED
Caveats: NONE
NAMD Community,
Does anyone have a few pointers on opening NAMD up to some wrapper code?
Ideally, I would like to build NAMD as a library and drive it via another
program. I have some "experience" with this using LAMMPS. Its layout makes
doing this type of thing very easy.
I have made my way through the NAMD code and read a good portion of the
Programming Guide recommended by a few users on this listserv, but I'm still
having trouble locating a spot where I can have some low-level access: atom
positions, forces, etc. Also starting up NAMD and issuing commands
on-the-fly.
I would greatly appreciate a few tips on where to start and, if possible, a
quick statement on the structural changes of NAMD since the Programming
Guide was released.
Thanks,
Michael Sellers
Classification: UNCLASSIFIED
Caveats: NONE
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