NWChem FAQQM/MMHow do I run a QM/MM calculation? You need to have an nwchem input file (example for K(H2O)6), and an associated pdb file (example for K(H2O)6). The PDB file must be complete, containing both the QM and MM atoms. The nwchem input file must contain a prepare section and fields relative to the QM region and the md inputs. A template follows (Note that the memory and eatoms value are only examples.) The example for K(H2O)6 contains comments with more information. start SYSTEM memory heap 8 mb stack 54 mb global 54 mb prepare system SYSTEM_CALC Define quantum atoms Add solvent update lists end basis basis set end scf SCF input print low end md system SYSTEM_CALC MD input memory 15000 end qmmm eatoms -190.0 end task qmmm scf ( energy | optimize | dynamics )For detailes on the eatoms field, please have a look at the QM/MM section of the Users' Manual.
Contact: NWChem Support Updated: February 22, 2005 |