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QM/MM Input: Classical Topology File<br />
...<br />
SOLVENTATOM<br />
# NRAM: number of atoms per solvent molecule<br />
3<br />
# I: solvent atom sequence number<br />
# IACS: integer (van der Waals) atom type code<br />
# ANMS: atom name of solvent atom<br />
# MASS: mass of solvent atom<br />
# CGS: charge of solvent atom<br />
# I ANMS IACS MASS CGS<br />
1 O 5 16.00000 -0.83400<br />
2 H1 6 1.00800 0.41700<br />
3 H2 6 1.00800 0.41700<br />
END<br />
SOLVENTCONSTR<br />
# NCONS: number of constraints to keep the solvent rigid <br />
3<br />
# ICONS, JCONS: atom sequence numbers forming constraint<br />
# CONS constraint length<br />
#ICONS JCONS<br />
CONS<br />
2 1 0.0957200<br />
3 1 0.0957200<br />
3 2 0.1513600END<br />
# end of topology file<br />
– gromos_mod.top
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