[gmx-users] tip5p water

[David]

On Fri, 2003-03-28 at 06:47, sowmianarayanan r wrote:
> 
> Hi,
> 
> I wanted to use TIP5P water model in an ionic solution simulation 
> the model dependence of my systems. I udnerstand that this water 
> model has already been added to Gromacs, but have not been to find 
> the itp file. Can anyone please help me find the tip5p.itp file?
> 
> Thanks
> Sowmi
> 
> 
> _______________________________________________________________________
> Odomos - the only  mosquito protection outside 4 walls -
> Click here to know more!
> http://r.rediff.com/r?http://clients.rediff.com/odomos/Odomos.htm&&odomos&&wn
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Dept. of Cell and Molecular Biology
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
-------------- next part --------------
[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
1               3               yes             0.5     0.5

[ atomtypes ]
;name        mass      charge   ptype    sigma		epsilon
   OW    15.99940       0.000       A   3.12e-01      6.6944e-01
   HW     1.00800       0.000       A   0.00000E+00   0.00000E+00
   OL     0.000        -0.241       D   0.00000E+00   0.00000E+00

[ moleculetype ]
; molname	nrexcl
SOL		1

#define MNO
#ifdef MNO
; We use a strange order of atoms to make things go faster in GROMACS
[ atoms ]
; id	at type	res nr 	residu name	at name		cg nr	charge
1	HW	1	SOL		HW1		1	0.241
2	HW	1	SOL		HW2		1	0.241
3	OL	1	SOL		OL1		1      -0.241
4	OL	1	SOL		OL2		1      -0.241
5	OW	1	SOL		 OW		1	0

[ constraints ]
; i     j	funct   distance
1       5       1	0.09572 
2       5       1	0.09572 
1	2	1	0.15139

[ dummies3 ]
; The position of the dummy is computed as follows:
;
; The distance from OW to OL is 0.07 nm, the geometry is tetrahedral
; (109.47 deg)
; Therefore, a = b = 0.07 * cos (109.47/2) / | xOH1 + xOH2 |
;	     c = 0.07 * sin (109.47/2) / | xOH1 X xOH2 |
;            
;
; Using | xOH1 X xOH2 | = | xOH1 | | xOH2 | sin (H1-O-H2)
;       | xOH1 + xOH2 | = 2 | xOH1 | cos (H1-O-H2)
; Dummy pos x4 = x1 + a*x21 + b*x31 + c*(x21 X x31)

; Dummy from                    funct   a       b       	c
4       5       1       2       4       -0.344908  -0.344908  -6.4437903493
3       5       1       2       4       -0.344908  -0.344908   6.4437903493

[ exclusions ]
1	2	3	4	5
2	1	3	4	5
3	1	2	4	5
4	1	2	3	5
5	1	2	3	4

#else

[ atoms ]
; id	at type	res nr 	residu name	at name		cg nr	charge
1	OW	1	SOL		 OW		1	0
2	HW	1	SOL		HW1		1	0.241
3	HW	1	SOL		HW2		1	0.241
4	OL	1	SOL		OL1		1      -0.241
5	OL	1	SOL		OL2		1      -0.241

[ settles ]
; i	funct	doh	dhh
1	1	0.09572	0.15139

[ dummies3 ]
; The position of the dummy is computed as follows:
;
; The distance from OW to OL is 0.07 nm, the geometry is tetrahedral
; (109.47 deg)
; Therefore, a = b = 0.07 * cos (109.47/2) / | xOH1 + xOH2 |
;	     c = 0.07 * sin (109.47/2) / | xOH1 X xOH2 |
;            
;
; Using | xOH1 X xOH2 | = | xOH1 | | xOH2 | sin (H1-O-H2)
;       | xOH1 + xOH2 | = 2 | xOH1 | cos (H1-O-H2)
; Dummy pos x4 = x1 + a*x21 + b*x31 + c*(x21 X x31)

; Dummy from                    funct   a       b       	c
4       1       2       3       4       -0.344908  -0.344908  -6.4437903493
5       1       2       3       4       -0.344908  -0.344908   6.4437903493

[ exclusions ]
1	2	3	4	5
2	1	3	4	5
3	1	2	4	5
4	1	2	3	5
5	1	2	3	4
#endif