DL_POLY with CHARMM Parameters

# run charmm using script provided

charmm.preinit charmm_script=all.charmm coords=charmm.c

# Store type names from the topology file

load_charmm_types2 top_all22_prot.inp charmm_types

# These requires CTCL (i.e. charmm running)

set types [ get_charmm_types ]

set charges [ get_charmm_charges ]

set groups [ get_charmm_groups ]

charmm.shutdown

Requires CHARMM program + script to run as far as energy evaluation for initial setup

Atom charges and types are obtained by communication with a running CHARMM process (usually only run once)

Replicates CHARMM energy expression (without UREY)