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sabia-group / gensec

A program for sampling the conformational space of flexible molecules with respect to specified surroundings.
https://sabia-group.github.io/gensec/
GNU Lesser General Public License v2.1
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vdW Hessian matrix should show performance gain as preconditioner #2

Closed maksimovdmitrii closed 3 years ago

maksimovdmitrii commented 3 years ago

Check the implementation of the vdW Hessian and show performance gain in different cases.

maksimovdmitrii commented 3 years ago

Done. VdW Hessian is now positive definite and works for the systems where vdW interactions are non-negligible.