add Karplus relation for peptides [for J coupling constants]

vvoelz / biceps

Bayesian inference of conformational populations

https://github.com/vvoelz/biceps

Other

12 stars 3 forks source link

add Karplus relation for peptides [for J coupling constants] #12

Closed yunhuige closed 6 years ago

yunhuige commented 6 years ago

The current version BICePs only has Karplus relation for small molecules.

yunhuige commented 6 years ago

This will be a new function coming along with BICePs 2.0. We need figure out the equation, code it up and have a good system to test. Maybe that cyclic hairpin?

yunhuige commented 6 years ago

New code created, tests done.