Editing GROMACS topology file for the TIP4P/Ice model
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The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
Line 46: | Line 46: | ||
; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ] | ; const = distance (OD) / [ cos (angle(DOH)) * distance (OH) ] | ||
; 0.015 nm / [ cos (52.26 deg) * 0.09572 nm ] | ; 0.015 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 0.13458 0.13458 | 4 1 2 3 1 0.13458 0.13458 | ||
[system] | [system] | ||
water TIP4P/Ice | water TIP4P/Ice | ||
[molecules] | [molecules] | ||
water 1 | water 1 |