diff --git a/docs/user_guide/4.8DiffTraj.md b/docs/user_guide/4.8DiffTraj.md index dfba0e406..ceacabe63 100644 --- a/docs/user_guide/4.8DiffTraj.md +++ b/docs/user_guide/4.8DiffTraj.md @@ -1,6 +1,6 @@ # DiffTraj ## 1. Theory -DiffTraj provides a support to gradient calculation on a loss function from trajectory. First a NVE (leap-frog Verlet) simulation is conducted, and then compute the gradient from the trajectory. +DiffTraj provides a support to do gradient calculation on a loss function from trajectory. First a NVE (leap-frog Verlet) simulation is conducted, and then compute the gradient from the trajectory. ### 1.1 NVE simulation NVE simulation follows the leap-frog Verlet integration method, just like in openMM. The positions and velocities stored in the context are offset from each other by half a time step. In each step, they are updated as follows: