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Update 4.8DiffTraj.md
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ice-hanbin authored Jan 23, 2024
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# 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:

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