search

exa-analytics / exatomic

A unified platform for theoretical and computational chemists
https://exa-analytics.github.io/exatomic
Apache License 2.0
19 stars 12 forks source link

Implementation of the universal force field #149

Open avmarchenko opened 5 years ago

avmarchenko commented 5 years ago

Is your feature request related to a problem? Please describe. Given exatomic.Universe object, it would be really convenient to be able to perform molecular mechanics. A simple, universal way to do this would be to implement the UFF.

Describe the solution you'd like This would involve building a framework for computing molecular mechanics that is flexible to accept any type of classical force field/parameter set.

Describe alternatives you've considered One alternative would be to provide a shim/connector or better support for external software that perform molecular mechanics. The downside is needed to have third party software compiled/installed and configured in order to perform calculations locally. One upside is not needed to put together a framework for force fields.

herbertludowieg commented 5 years ago

Would this require any kind of builder? We already have a SMILES right?

avmarchenko commented 5 years ago

I'm not sure about require, but it would definitely benefit from having access to such a feature.