fluctuating/tip4p/FQ.frc

// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF)
//
// The sections are divided into AtomTypes
//
// many parameters (but not all) are derived from the TRAPPE force field
// of Siepmann's group.

begin BaseAtomTypes
//Name          mass (amu)
O       15.9994
H       1.0079
M       0.0
end BaseAtomTypes

begin AtomTypes    
//Name          mass     (amu)
O_TIP4P_FQ      O
H_TIP4P_FQ      H
M_TIP4P_FQ      M
end AtomTypes

begin LennardJonesAtomTypes
//Name          epsilon             sigma       
O_TIP4P_FQ      0.2862          3.159
end LennardJonesAtomTypes

begin ChargeAtomTypes
// Name         charge
//O_TIP4P_FQ    0.0
//H_TIP4P_FQ    0.0
//M_TIP4P_FQ    0.0
end ChargeAtomTypes


begin FluctuatingChargeAtomTypes
//Values obtained from Rick, Stuart, and Berne J Chem Phys, 1994, 101
//Since they gave chi as an electronegativity difference, we will assign Oxygen's (the M site 
//actually for TIP4P) electronegativity from Rappe and Goddard III, and setting H to equal 
//the difference 
// Rappe and Goddard, O or M chi: 8.741 eV = 201.5705 kcal/mol
// Rick, Stuart, and Berne, delta Chi between O and H = 68.49
// SlaterZeta has units of Bohr radius
// Fictitious ChargeMass has units of (fs / e)^2 kcal / mol  (note the ps->fs difference between
// this code and the Rick, Stuart, and Berne paper
//Name     ChargeMass (fs^2 kcal/e^2 mol) chi (kcal/mol e)   hardness (kcal/(mol*e^2))  slaterN   slaterZeta
H_TIP4P_FQ  60.0 Hardness 133.0805   353.0   1    0.90
M_TIP4P_FQ  60.0 Hardness 201.5705   371.6   2    1.63
end FluctuatingChargeAtomTypes
Revision:	1969
Committed:	Wed Feb 26 14:14:50 2014 UTC (11 years, 3 months ago) by gezelter
File size:	1490 byte(s)
Log Message:	Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the C calls.
#	User	Rev	Content
1	gezelter	1751	// This is the forcefield file for the Dipolar Unified-atom Force Field (DUFF)
2			//
3			// The sections are divided into AtomTypes
4			//
5			// many parameters (but not all) are derived from the TRAPPE force field
6			// of Siepmann's group.
7
8	gezelter	1879	begin BaseAtomTypes
9			//Name mass (amu)
10			O 15.9994
11			H 1.0079
12			M 0.0
13			end BaseAtomTypes
14	gezelter	1751
15	gezelter	1879	begin AtomTypes
16	gezelter	1751	//Name mass (amu)
17	gezelter	1879	O_TIP4P_FQ O
18			H_TIP4P_FQ H
19			M_TIP4P_FQ M
20			end AtomTypes
21	gezelter	1751
22			begin LennardJonesAtomTypes
23			//Name epsilon sigma
24			O_TIP4P_FQ 0.2862 3.159
25			end LennardJonesAtomTypes
26
27			begin ChargeAtomTypes
28			// Name charge
29			//O_TIP4P_FQ 0.0
30			//H_TIP4P_FQ 0.0
31			//M_TIP4P_FQ 0.0
32			end ChargeAtomTypes
33
34
35			begin FluctuatingChargeAtomTypes
36			//Values obtained from Rick, Stuart, and Berne J Chem Phys, 1994, 101
37			//Since they gave chi as an electronegativity difference, we will assign Oxygen's (the M site
38			//actually for TIP4P) electronegativity from Rappe and Goddard III, and setting H to equal
39			//the difference
40			// Rappe and Goddard, O or M chi: 8.741 eV = 201.5705 kcal/mol
41			// Rick, Stuart, and Berne, delta Chi between O and H = 68.49
42			// SlaterZeta has units of Bohr radius
43			// Fictitious ChargeMass has units of (fs / e)^2 kcal / mol (note the ps->fs difference between
44			// this code and the Rick, Stuart, and Berne paper
45	gezelter	1969	//Name ChargeMass (fs^2 kcal/e^2 mol) chi (kcal/mol e) hardness (kcal/(mol*e^2)) slaterN slaterZeta
46			H_TIP4P_FQ 60.0 Hardness 133.0805 353.0 1 0.90
47			M_TIP4P_FQ 60.0 Hardness 201.5705 371.6 2 1.63
48	gezelter	1751	end FluctuatingChargeAtomTypes