New pb radii sets for master branch #1229
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* Add 12-6-4 parameters from Pengfei in the Amber repo * Test on the v3.4 branch too
* Add remaining 12-6-4 changes * Update saved file
…er (#1222) * reading gromacs topologies with insertion codes fixed * reading gromacs topologies with insertion codes and negative number fixed * using conditional instead of try-except clause Co-authored-by: Jason Swails <jason.swails@gmail.com>
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The 3.4 branch was created specifically to back-port some fixes before a large release that drops support for a lot of things. Notably, the master branch has dropped support entirely for Python <3.6 (in particular Python 2.7 support is gone), and also drops support for OpenMM <7.6. As part of this effort, I cleaned up a lot of code that was only needed to support legacy configurations. I'm primarily waiting on time to finish up #1157 before cutting a 4.0 release and retiring the v3.4 branch. Unfortunately the changes you made here will have to be copied into a new branch that branches off master. |
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Fix #1223
This is a contribution of @marioernestovaldes
Add mbondi_pb2, mbondi_pb3 and charmm_radii.
The implementation has a large number of comments and the definitions are explicit and redundant, which helps us to do a better follow-up. After doing more tests we will optimize the code
Note: There are several differences between the master branch and v3.4. Is the difference due to some specific feature or is it that a merge between the two has not been done?