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Implement Bayly's recommended AM1-BCC charge assignment scheme #12

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jchodera opened this issue Oct 30, 2014 · 0 comments
Closed

Implement Bayly's recommended AM1-BCC charge assignment scheme #12

jchodera opened this issue Oct 30, 2014 · 0 comments

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@jchodera
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I'm starting a PR (#11) to implement Christopher Bayly's recommended AM1-BCC charge assignment scheme. A script will be used to generate AM1-BCC charges from the primary data using the OpenEye tools.

I will clean up some other issues at the same time.
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@jchodera @davidlmobley