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# Molecular Dynamics Data Base I
# Configuration and interaction potential I
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# SPC H2O model I
#==================================================I
# Number of sites
3
# X Y Z M Q sigma epsilon
# (A) (kJ/M)
O 0. 0. -0.064609 15.9994 -0.82 3.1656 0.6502
H1 0. -0.81649 0.51275 1.008 0.41 0. 0.
H2 0. 0.81649 0.51275 1.008 0.41 0. 0.
# We care only up to this line! The rest of this file can be skipped.
# Num. of strings for the reference
4
SPC water model
Parameters from:
K TOUKAN AND A.RAHMAN,
PHYS. REV. B Vol. 31(2) 2643 (1985)
# Num. of bonds
3
#ID(typ) N1 N2 Reqv Force D RHO (A**-1)
1 1 2 1. 2811. 420. 2.566
1 1 3 1. 2811. 420. 2.566
0 2 3 1.633 687. 0. 0.
# Num. of angles
0
# Num of dihedrals
0
# Additional options
# flexible SPC water
fSPC