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HanatoK / NAMD_Wishlist

NAMD Wishlist
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QM/MM via the C library interface of xtb #11

Open HanatoK opened 4 years ago

HanatoK commented 4 years ago

Xtb has an efficient C library interface. If we can interfacing it through direct function calls, we can bypass communications to the QM engine using file I/O or MPI, and thus greatly increasing the performance. For more about xtb: https://github.com/grimme-lab/xtb

fhh2626 commented 2 years ago

Actually it should be better if there is a stable TCL interface for QM/MM. Then we can easily connect NAMD with any MD engine.

fhh2626 commented 2 years ago

By the way, the LSS feature of NAMD does not work at all.