TIP4P2005f-N500.top: Difference between revisions
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(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...") |
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[ 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 | ||
Latest revision as of 16:40, 28 November 2017
[ 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