atom numbering in oplsaa.txt/prm (oplsaa_moltemplate.py)

Here is Jason's reply to the question about the OPLSAA atom numbers.
He can be reached at [email protected]

If there is a particular convention we should be following with
respect to the OPLSAA atom type numbers, or website we should link to
for the original oplsaa.prm parameters, please post a reply.
Thanks!

Andrew

Just a follow-up note on this issue:

It does look like the atom-numbers and force-field parameters do
indeed come from an earlier version of the "oplsaa.prm" file that
comes with TINKER:

http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
http://dasher.wustl.edu/ffe/distribution/params/oplsaa.prm

So I deleted the "oplsaa.txt" file from the moltemplate distribution
and replaced it to a link to those files (and I made some
modifications to the "oplsaa_moltemplate.py" script so that it can
handle those files too).

Anyway, the file links above presumably have more up-to-date versions
of these parameters. So if you use OPLSAA, you should use them
instead of the original "oplsaa.txt" file which came with moltemplate
v1.20.
This will change all the atom-numbers as well.

All of these changes have been made to the code and the examples which
come with moltemplate v1.21 (released today).

Cheers
Andrew