Hi Everyone,
I have a problem to implement a ForceField that can describe Nanoparticles of CaCO3 in water. When I try to assign a ForceField in the package Gulp using the parameters of the following article:
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ref: J. Am. Chem. Soc. In Journal of the American Chemical Society, Vol. 132, No. 49. (19 November 2010), pp. 17623-17634,
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.. It create the file (.Lib) below:
species
C core 1.12329
Ca core 2
H core 0.41
O core -1.0411
Ow core -0.82
buck 1
H core O core 396.3000000000 0.2170000000 0.0000000000 0.0000000000 &
10.0000000000 1 1 1
buck inter 1
C core Ca core 120000000.0000000000 0.1200000000 0.0000000000 &
0.0000000000 10.0000000000 1 1 1
C core H core 396.3000000000 0.2170000000 0.0000000000 0.0000000000 &
10.0000000000 0 0 0
Ca core O core 3161.6300000000 0.2715100000 0.0000000000 0.0000000000 &
10.0000000000 1 1 1
O core O core 63840.2000000000 0.1989100000 27.8990000000 0.0000000000 &
10.0000000000 1 1 1
O core Ow core 12534.4600000000 0.2020000000 12.0900000000 &
0.0000000000 10.0000000000 1 1 1
harm intra 1
C core O core 35.9000000000 1.3130000000 0.0000000000 0.0000000000 &
10.0000000000 1 1
H core Ow core 45.9300000000 1.0120000000 0.0000000000 0.0000000000 &
10.0000000000 1 1
lenn epsilon inter 12 6 1
Ca core Ow core 0.0009500000 3.3500000000 0.0000000000 10.0000000000 1 &
1
Ow core Ow core 0.0067400000 3.1654900000 0.0000000000 10.0000000000 1 &
1
outo intra
C core O core O core O core 20.7960000000 360.0000000000 10.0000000000 &
10.0000000000 10.0000000000 1 1
thre intra
H core Ow core H core 3.2910000000 113.2400000000 0.0000000000 &
10.0000000000 0.0000000000 10.0000000000 0.0000000000 10.0000000000 1 1 &
O core C core O core 12.0000000000 120.0000000000 0.0000000000 &
10.0000000000 0.0000000000 10.0000000000 0.0000000000 10.0000000000 1 1
But the result is not satisfactory when compared with the result in vacuum using the force field Carbonate.lib. Can anyone help me?
Best,
Sérgio.
