Adjust potential energy evaluation in NEQ switching and SMC protocol

wiederm / endstate_correction

Endstate corrections from MM to QML potential

https://wiederm.github.io/endstate_correction/

MIT License

10 stars 1 forks source link

Adjust potential energy evaluation in NEQ switching and SMC protocol #83

Open saratk1 opened 1 year ago

saratk1 commented 1 year ago

Currently, in our neq module we evaluate the potential energy difference as U_(\lamb_(x_t))(x_t) - U_(\lamb(t-1))(x_t), while in the smc module we calculate U_(\lamb_(t+1))(x_t) - U_(\lamb_(t))(x_t). Maybe we want to adjust this at some point.