ragnarb83 / chemshell-qmmm-protein-setup Goto Github PK
View Code? Open in Web Editor NEWMM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshell) and the ORCA code as QM code for Chemshell.)