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several bug fixes for DREIDING and dump2data.py
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@jewettaij jewettaij released this 07 Dec 07:08
· 315 commits to master since this release
v2.19.2
8ee4237

Bug fixes

Three bugs were fixed in this release.

  1. A small correction was made to the DREIDING force field was made. According to Matt Bone: "This is a very niche bug that will only have affected people with dihedral bonds involving O_2_b1 and other X_2_b1 atom type labels."
  2. Moltemplate no longer erases the useful comments (such as atom types) in the system.data file created whenever the -xyz or -pdb or -raw arguments are used. (This also occurred when using "dump2data.py".)
  3. An attempt was made to fix "dump2data.py" so that it can handle triclinic boundary conditions correctly. (This has still not been tested, and there is a high probability that it still does not work.)

Examples

Numerous changes were also made to the documentation that accompanies the OPLSAA and COMPASS examples, and a new example was added.

Credit

Thanks to Matt Bone (U. Bristol) for bug reporting and bug fixing!

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