Mac sklogwiki at 15:40, 28 November 2017

2017-11-28T15:40:41Z

← Older revision		Revision as of 17:40, 28 November 2017
Line 1:		Line 1:
	[ defaults ]		[ defaults ]
	; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ		; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
	1 2 no 1.0 1.0		1 2 no 1.0 1.0

	[atomtypes]		[atomtypes]
	;name mass charge ptype sigma epsilon		;name mass charge ptype sigma epsilon
	IW 0 0.000 D 0.0 0.0		IW 0 0.000 D 0.0 0.0
	OWT4 15.99940 0.000 A 0.31644 0.77490		OWT4 15.99940 0.000 A 0.31644 0.77490
	HW 1.00800 0.000 A 0.00000E+00 0.00000E+00		HW 1.00800 0.000 A 0.00000E+00 0.00000E+00


	[moleculetype]		[moleculetype]
	; name nrexcl		; name nrexcl
	water 1		water 1

	[atoms]		[atoms]
	; nr type resnr residu atom cgnr charge		; nr type resnr residu atom cgnr charge
	1 OWT4 1 water OW1 1 0 15.9994		1 OWT4 1 water OW1 1 0 15.9994
	2 HW 1 water HW2 1 0.5564 1.008		2 HW 1 water HW2 1 0.5564 1.008
	3 HW 1 water HW3 1 0.5564 1.008		3 HW 1 water HW3 1 0.5564 1.008
	4 IW 1 water MW4 1 -1.1128 0.0		4 IW 1 water MW4 1 -1.1128 0.0

	[ bonds ]		[ bonds ]
	; i j funct length Dr beta		; i j funct length Dr beta
	1 2 3 0.09419 432.580584 22.87		1 2 3 0.09419 432.580584 22.87
	1 3 3 0.09419 432.580584 22.87		1 3 3 0.09419 432.580584 22.87
	[ angles ]		[ angles ]
	; i j k funct angle force.c.		; i j k funct angle force.c.
	2 1 3 1 107.4 367.810		2 1 3 1 107.4 367.810

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


	; The position of the dummy is computed as follows:		; The position of the dummy is computed as follows:
	;		;
	; O		; O
	;		;
	; D		; D
	;		;
	; H H		; H H
	;		;
	; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ]		; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ]
	; 0.01546 nm / [ cos (52.26 deg) * 0.09572 nm ]		; 0.01546 nm / [ cos (52.26 deg) * 0.09572 nm ]

	; Dummy pos x4 = x1 + a(x2-x1) + b(x3-x1)		; Dummy pos x4 = x1 + a(x2-x1) + b(x3-x1)


	[dummies3]		[dummies3]
	; Dummy from funct a b		; Dummy from funct a b
	4 1 2 3 1 0.13193828 0.13193828		4 1 2 3 1 0.13193828 0.13193828


	[system]		[system]
	water TIP4P/2005f		water TIP4P/2005f

	[molecules]		[molecules]
	water 500		water 500

Mac sklogwiki: Created page with "[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 no 1.0 1.0 [atomtypes] ;name mass charge ptype sigma epsilon IW 0 0.00..."

2017-11-28T15:28:57Z

Created page with "[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 no 1.0 1.0 [atomtypes] ;name mass charge ptype sigma epsilon IW 0 0.00..."

New page

[ defaults ]
; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ
1 2 no 1.0 1.0

[atomtypes]
;name mass charge ptype sigma epsilon
IW 0 0.000 D 0.0 0.0
OWT4 15.99940 0.000 A 0.31644 0.77490
HW 1.00800 0.000 A 0.00000E+00 0.00000E+00

[moleculetype]
; name nrexcl
water 1

[atoms]
; nr type resnr residu atom cgnr charge
1 OWT4 1 water OW1 1 0 15.9994
2 HW 1 water HW2 1 0.5564 1.008
3 HW 1 water HW3 1 0.5564 1.008
4 IW 1 water MW4 1 -1.1128 0.0

[ bonds ]
; i j funct length Dr beta
1 2 3 0.09419 432.580584 22.87
1 3 3 0.09419 432.580584 22.87
[ angles ]
; i j k funct angle force.c.
2 1 3 1 107.4 367.810

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

; The position of the dummy is computed as follows:
;
; O
;
; D
;
; H H
;
; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ]
; 0.01546 nm / [ cos (52.26 deg) * 0.09572 nm ]

; Dummy pos x4 = x1 + a*(x2-x1) + b*(x3-x1)

[dummies3]
; Dummy from funct a b
4 1 2 3 1 0.13193828 0.13193828

[system]
water TIP4P/2005f

[molecules]
water 500

TIP4P2005f-N500.top - Revision history

Mac sklogwiki at 15:40, 28 November 2017

Mac sklogwiki: Created page with "[ defaults ] ; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ 1 2 no 1.0 1.0 [atomtypes] ;name mass charge ptype sigma epsilon IW 0 0.00..."