QMMM: update force.c

QMMM interface related: ignore QM-MM bonds while forming bond lists, update charge matrix so that the total charge constraint only applies to QM atoms.

Currently, updated matrix works fine for non-periodic simulations but energy fluctuates for periodic simulations

changed title from WIP: QMMM interface: update force.c to WIP: QMMM: update force.c

added 1 commit

• fc8dca52 - set q_init in reset_qmmm

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marked this merge request as ready

The code has been tested using "benzene in water". The energy values match with the Fortran one up to 3 decimals (at least for the initial steps) during both periodic and non-periodic simulations.

approved this merge request

added 3 commits

• fc8dca52...c7958000 - 2 commits from branch master
• 6ba24b9b - Merge branch 'master' into QMMM_force_update.

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merged