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New pb radii sets#1227

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swails merged 4 commits into
ParmEd:v3.4from
Valdes-Tresanco-MS:new_PBRadii_sets
Feb 15, 2022
Merged

New pb radii sets#1227
swails merged 4 commits into
ParmEd:v3.4from
Valdes-Tresanco-MS:new_PBRadii_sets

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@Valdes-Tresanco-MS

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Fix #1223 for v3.4 branch

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

@swails swails merged commit 84acb69 into ParmEd:v3.4 Feb 15, 2022
@Valdes-Tresanco-MS Valdes-Tresanco-MS deleted the new_PBRadii_sets branch February 16, 2022 02:46
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3 participants