Scan job - Githubissues

gmx2qmmm / gmx2qmmm_portable

A python script to perform QM/MM calculation.

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Scan job #3

Open yuap94 opened 3 years ago

yuap94 commented 3 years ago

[x] Add scan frame
[x] Add optimization algorithms
[x] Setup checkpoint for scan optimization

yuap94 commented 3 years ago

Linear scan is implemented

[x] Steepest Descent
[x] Conjugate Gradient
[x] BFGS