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QM/MM Input: Classical Topology File<br />
# GROMOS TOPOLOGY FILE<br />
# WRTOPO version:<br />
# $Id: wrtopo.f,v 1.19 1996/10/18 14:49:29 wscott Exp $<br />
#<br />
TITLE<br />
ACET<br />
END<br />
...<br />
ATOMTYPENAME<br />
# NRATT: number of van der Waals atom types<br />
6<br />
# TYPE: atom type names<br />
O<br />
C<br />
CT<br />
HC<br />
OW<br />
HW<br />
END<br />
RESNAME<br />
Atom type names from the <br />
AMBER force field library <br />
# NRAA2: number of residues in a solute molecule<br />
1<br />
# AANM: residue names<br />
CET<br />
END<br />
– gromos_mod.top<br />
NRATT: Number of classical atom types <br />
# <br />
atom type labels <br />
...
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