[gmx-users] In search of TIP4P atom types

[David van der Spoel]

On Mon, 5 Nov 2001, Oliver Beckstein wrote:

>Dear All,
>
>I am currently checking the influence of different water models on my 
>problem. As far as I can see there's a parametrisation for TIP4P in 
>top/tip4pgmx.itp but the atom types OP113 (OW), OP114 (HW), and OP115 (MW 
>dummy) are no-where to be grep'ed. 
>
>Could someone provide me with the missing parameters or point me in 
>a direction where I might find them? 
see attach

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-------------- next part --------------
;
; TIP4P 
; Jorgensen et al. 1983
; J. Chem. Phys. 79 (926-935)
;
	
[ defaults ]
1	2
	
[ atomtypes ]
;type	mass	 charge		ptype	sigma(nm)	epsilon(kj/mol)	comment
OW	15.9994	 0.000000	A	0.3154		0.6487   
HW	1.00800	 0.520000	A	0.000000	0.000000 
MW	0.0000	-1.040000	D	0.000000	0.000000 

[ moleculetype ]
; molname	nrexcl
SOL		2

[ atoms ]
; id	at type	res nr 	residu name	at name		cg nr
1	OW	1	SOL		OW1		1
2	HW	1	SOL		HW2		1
3	HW	1	SOL		HW3		1
4	MW	1	SOL		MW4		1
 
[ settles ]
; i	j	funct	length
1	1	0.09572	0.15139

[ dummies3 ]
; The position of the dummy is computed as follows:
;
;		O
;  	      
;	    	M
;	  
;	H		H
;
; const = distance (OM) / [ cos (angle(MOH)) 	* distance (OH) ]
;	  0.015 nm	/ [ cos (52.26 deg)	* 0.09572 nm	]
; Dummy pos x4 = x1 + a*(x2-x1) + b*(x3-x1)
;
; Dummy from			funct	a		b
4	1	2	3	1	0.128012	0.128012

[ exclusions ]
1	2	3	4
2	1	3	4
3	1	2	4
4	1	2	3