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Combine OPLS parameters with OFF partial charges #37

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martimunicoy opened this issue Sep 1, 2020 · 0 comments · Fixed by #38 or #29
Closed

Combine OPLS parameters with OFF partial charges #37

martimunicoy opened this issue Sep 1, 2020 · 0 comments · Fixed by #38 or #29
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enhancement New feature or request
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0.3.0

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@martimunicoy
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martimunicoy commented Sep 1, 2020 •
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Description

We can combine bonding parameters from the Open Force Field Toolkit with OPLS2005 parameters. When OPLS is used to parameterize nonbonding parameters, charges are automatically assigned from this source. However, a nice add-on would be to allow the user to assign partial charges from one of the OFF methods although the rest of the nonbonding parameters are assigned with OPLS.
@martimunicoy martimunicoy added this to To do in 0.3.0 via automation Sep 1, 2020
@martimunicoy martimunicoy added the enhancement New feature or request label Sep 1, 2020
This was linked to pull requests Sep 2, 2020
Include OPLS charge calculator #38
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Pre-release of 0.3.0 to master #29
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0.3.0 automation moved this from To do to Done Sep 2, 2020
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