GAMESS-UK Version 6.3 QM/MM Interface with CHARMM
Implemented in collaboration with Bernie Brooks, Eric Billings, (NIH, Bethesda Maryland),
Functionality:
- Similar to existing ab-initio interfaces; CHARMM side follows coupling to GAMESS(US) (Milan Hodoscek)
- Support for Gaussian delocalised point charges implemented in GAMESS-UK, based on 2- and 3- centre integral and derivative integral drivers from the DFT module.
Availability:
- CHARMM-capable code incorporated into GAMESS-UK Version 6.2.
- CHARMM (implemented in c28 onwards) requires independent licencing from Martin Karplus.
Ported to a wide variety of systems including MPPs
- Origin (Green), Alphaserver SC (PSC), Beowulfs …..