From: David E. Konerding (dekonerding_at_lbl.gov)
Date: Wed Nov 26 2003 - 14:09:10 CST
I am interested in using IMD, I've gone through the code and managed to
write a simple Python extension (yes, I know about the python IMD
I wanted a pure python version). It works OK in most cases, although I
find that the NAMD side is a bit flaky; sometimes it disconnects telling
VMD version number is too old. When it does work I can collect forces
I have a few questions:
1) Is the IMD socket protocol truly asynchronous: the read and write
messages are totally distinct from each other (I'm more accustomed to
2) IMD doesn't seem to have any support for changing the coordinates
directly and getting an energy evaluation. IE, I want to NAMD to remain
paused, I update all atomic coords to new ones, get back the energy
given those coords,
and NAMD goes back to a paused state.
My thinking was to add a new message, IMD_COORDS, which the client could
send to NAMD and update the coordinates. Then, another message,
IMD_GO_ONCE, would cause NAMD to evaluate forces/energies, send one
IMD_ENERGIES and one IMD_FCOORDS, and return to paused.
Does this seem reasonable?
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