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mosdef-hub / gmso

Flexible storage of chemical topology for molecular simulation
https://gmso.mosdef.org
MIT License
52 stars 33 forks source link

Should gmso.AtomType contain an `element` attribute? #446

Open umesh-timalsina opened 4 years ago

umesh-timalsina commented 4 years ago

Should gmso.AtomType contain an element attribute? There is an element field in the FF XMLs, but would this just be the name, or a string that can later be coerced into an element, etc.

Originally posted by @justinGilmer in https://github.com/mosdef-hub/gmso/pull/431#r486641540

rsdefever commented 4 years ago

For some reason I couldn't find our Markdown document with the plan on HackMD. If the gmso.AtomType is only for all atom atom types, then I think it should contain an element attribute.

umesh-timalsina commented 3 years ago

Since we can already infer an element from SMARTS string, It will be redundant to store it.

rsdefever commented 3 years ago

@umesh-timalsina I want to reopen this. In cases where you are not creating atom types from a SMARTS string, I think they should contain an element.