Moltemplate

Latest version: v2.22.3

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2.20.9

The "--charges" argument for *mol22lt.py* should be working now.

I forgot to mention that the AMBER "gaff.lt" and "gaff2.lt" files were also recently updated today (in moltemplate v2.20.8). This should help a lot of people who use GAFF or GAFF2.

I also made some minor improvements to the
[*mol22lt.py* documentation](https://github.com/jewettaij/moltemplate/blob/master/doc/doc_mol22lt.md)

2.20.8

The new converter program (mol22lt.py) converts MOL2 files to moltemplate (LT) files. This program has not been widely tested and probably fails on some MOL2 files. But the program appears to be useful in some cases.

I fear it is possible I have misinterpreted the MOL2 file format when I wrote this converter. Once I this feature has been tested on a wider variety of MOL2 files, I'll post another version update.

2.20.7

This is a very minor update, but I thought it was important. Some people edit that file, and their work was getting erased.
Thanks again to Jordan Dialpuri for catching this bug.

2.20.6

I also removed the "moltemplate_manual.pdf" file because it was causing the .git directory to grow in size rapidly as I made frequent changes to this large binary file.

Thanks to Jordan Dialpuri for the suggestion!

2.20.5

fixed a bug that occurs when {atom:NAME} syntax is used inside pair_coeff commands. (The explicit use of {} brackets was sometimes failing.)

Thanks to Otello Roscioni (MaterialX, LTD, https://materialx.co.uk) for reporting the bug!

2.20.4

The new version of "loplsaa.lt" includes much more clear atom type descriptions (for the atoms described in the 2015 LOPLS paper, at least).

I also removed some (hopefully) unnecessary and confusing atom types (such as 81LL, 118L, 718LL).

The moltemplate.sh program has not been modified, but I updated the version info anyway. (I had to change the version number of the project in order to be able to upload a new version to pypi.)

Please let me know if I have made any mistakes in the process.
-Andrew

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