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Proper dihedrals with idivf different from 1 #67

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martimunicoy opened this issue Oct 15, 2020 · 1 comment · Fixed by #66 or #68
Closed

Proper dihedrals with idivf different from 1 #67

martimunicoy opened this issue Oct 15, 2020 · 1 comment · Fixed by #66 or #68
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Description

We were expecting that all OpenFF's proper dihedrals had idivf term equal to 1.0. However, some proper dihedrals like t84 and t86 are not satisfying this condition.

Solution

The condition to force idivf term in offpele to equal 1 will be removed.
@martimunicoy martimunicoy added the bug Something isn't working label Oct 15, 2020
@martimunicoy martimunicoy self-assigned this Oct 15, 2020
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martimunicoy commented Oct 15, 2020 •
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We also need to accept dihedral frequencies equal to 5 (now PELE supports it).

This was linked to pull requests Oct 15, 2020
Full dihedral compatibility #66
Merged
1.0.0 release #68
Merged
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Full dihedral compatibility martimunicoy/peleffy
1.0.0 release martimunicoy/peleffy
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