ISISNeutronMuon / ISISNeutronMuon/MDMC

Dihedral in OPLSAA can not have more than 3 parameters defined

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#1,051 3 comments 0 reactions 0 assignees View on GitHub
bug needs more info P3
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Python
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Description

**Description of the error**
When creating a new molecule and adding parameters for the dihedral potential according to the manual of MDMC one shall be able to add up 6 additional terms where each one contains of 3 values: K (force constant in energy values), n (multiplicity) and d (phase).
Practically this doesn't look feasible because the software wants only K1, n1 and d1 (only 3 parameters which describe one component out of 6 possible). Basically, if a use wants to add manually values which weren't found in the force field it is not possible to do for more than one compound.

**Describe the expected result**
I expected a successful addition of parameters

**Describe the actual result**
Dihedral potential wasn't added

**Suggested fix**
Check out where the limitation is implemented and change it to up to 6 values.

**Additional details**
As an additional detail I add a screenshot of the failure.
![dihedral_error_MDMC](https://user-images.githubusercontent.com/52323221/192278415-d7839b13-9244-497e-bfc6-7d21a1a57372.png)

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