From: Jim Phillips (jim_at_ks.uiuc.edu)
Date: Mon Nov 01 2010 - 15:05:07 CDT
That Programming Guide is for NAMD 1.5 based on PVM and is a decade old so
it's not going to be of much help to you with NAMD 2.7.
The place to splice in would be ScriptTcl.C at ScriptTcl::run() combined
with the "output" script command that causes files to be written.
It won't be easy, though, since NAMD is a parallel program and you need to
let Charm++ initialize through mainfunc() first. Making it look like Tcl
was driving everything is a hack in itself.
-Jim
On Fri, 29 Oct 2010, Sellers, Michael S. (Cont, ARL/WMRD) wrote:
> 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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