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QM/MM Input: Classical Topology File<br />
SOLUTEATOM<br />
# NRP: number of solute atoms<br />
10<br />
# ATNM: atom number # MRES: residue number<br />
# PANM: atom name of solute atom # IAC: integer (van-der-Waals) atom type code<br />
# MASS: mass of solute atom # CG: charge of solute atom<br />
# CGC: charge group code (0/1) # INE: number of excluded atoms<br />
# INE14: number of 1-4 interactions<br />
#ATNM MRES PANM IAC MASS CG CGC INE<br />
# INE14<br />
1 1 O1 1 16.00000 -0.49562 0 3 2 3 7<br />
6 4 5 6 8 9 10<br />
...<br />
END<br />
BONDTYPE<br />
# NBTY: number of covalent bond types<br />
5<br />
# CB: force constant<br />
# B0: bond length at minimum energy<br />
# CB B0<br />
0.1839625E+08 0.1214000<br />
0.6040319E+07 0.1508000<br />
0.1183485E+08 0.1092000<br />
0.2525291E+08 0.0957200<br />
0.1009938E+08 0.1513600<br />
END<br />
C=O <br />
C-‐C <br />
C-‐H <br />
O-‐H <br />
C-‐C ? <br />
– gromos_mod.top <br />
List of parameters for bonded interac4ons
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