Re: updating coordinates using IMD

From: Fangqiang Zhu (fzhu_at_ks.uiuc.edu)
Date: Mon Dec 01 2003 - 11:47:08 CST

Hi,

Please find comments from Justin Gullingsrud below. Hope it helps.

Zhu

      From: "David E. Konerding" <dekonerding_at_lbl.gov>
      Date: November 26, 2003 12:09:10 PM PST
      To: namd-l_at_ks.uiuc.edu
      Subject: namd-l: updating coordinates using IMD

      Hi,

      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
wrappers, but
      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
me my
      VMD version number is too old. When it does work I can collect forces
and energies.

What is probably happening is that you are not sending the GO message soon
enough after receiving the handshake message from NAMD. If NAMD doesn't
receive a
response within one second it drops the connection with an error message
about incompatible IMD versions. That message could admittedly be a bit
more helpful.

      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
call/response style
      protocols).

Yes, neither VMD nor NAMD wait for a response from each other. The idea is
that there is no point in resending coordinates or forces if something was
lost in transmission.
VMD is continually redrawing the screen based on the most recent
coordinates, and, when steering atoms with something like a haptic device,
forces are continually changing.
Making either system wait would decrease the responsiveness.

      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.

Yes, there is currently support only for sending forces to a dynamics
simulation.

      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.

IMD_GO_ONCE shouldn't be any problem. For technical reasons I think it
would be difficult to make NAMD accept a new set of coordinate while the
simulation was running.
Jim Phillips could comment more precisely, but I think one would need to
suspend the simulation momentarily, apply the new coordinates, then resume,
and I'm not sure if the
current interface is capable of that.

Cheers,
Justin

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