On Mon, Nov 04, 2013, Daniel Roe wrote:
>
> On Fri, Nov 1, 2013 at 11:56 AM, Jason Swails <jason.swails.gmail.com> wrote:
> > Lachele put together a nice table that's in the
> > doc/AtomTypesTableWorkspace.lyx file. It is a long list that appears to
>
> I converted this to HTML and uploaded it to the website with a link
> from the main page under "General information".
>
> The 'C3' atom type issue between ChiOLD3/ILDN still remains - I'm
> guessing one or both will have to be changed.
Thanks...but the table could use work. First how about sorting the atom types
lexigraphically (so that case matters, which will get all the gaff types
closer together, and all the lipd types together, etc.)
Then the "defined in" column suggests that the leaprc files need attention:
many of them are defining atom types that are never used. And the "used for"
column needs attention, probably taking comments from various parm.dat files.
This doesn't have to all be done immediately, but we should work towards a
good version of this by the next release.
...dac
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Received on Mon Nov 04 2013 - 13:00:04 PST
