[MMTK] Re: bulding water ice; problems with Peter's code

Peter C. McCluskey pcm@rahul.net
Mon, 14 Jun 1999 11:35:57 -0700


 eugene.leitl@lrz.uni-muenchen.de (Eugene Leitl) writes:
>Peter, in case you've got some spare time (ha-ha), could you perhaps 
>adjust the scripts to the new syntax? (It is somewhat difficult to
>adapt other people's nonrunning code when one is learning both the 
>language and the particular modeling package).

 I've been planning to start that "next week" for several months now.
It is probably impractical for you to attempt it. I can't make any
promises about when I'll do it, but the knowledge that someone is
waiting will certainly push it closer to the top of my priority stack.

 hinsen@cnrs-orleans.fr (Konrad Hinsen) writes:
>You can import Group from MMTK.ChemicalObjects. However, I don't see
>why you would need it to build an ice crystal. The class Group
>represents chemical groups for use in building molecules.

 My Positioner.py module might be of some use here, and there's a chance I
accidentally did something that makes it only work for Group's, but it
ought to work with Molecules.
 I can sort of imagine the main body of my extensions (which are designed
around Group's) being kludged up to build crystals, but there would probably
be something ugly about the result.
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