Editing GROMACS topology file for the TIP4P/Ice model
Jump to navigation
Jump to search
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 1: | Line 1: | ||
The following is a topology file for the [[TIP4P/Ice]] model of [[water]] for use in the [[GROMACS]] computer simulation package. | The following is a topology file for the [[TIP4P/Ice]] model of [[water]] for use in the [[GROMACS]] computer simulation package. | ||
'''The best way to use this file is to click on the edit tab at the top of this page, and then cut and paste the relevant section in the edit window to the file topol.top''' | |||
Line 46: | Line 48: | ||
; 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] | |||
water TIP4P/Ice | |||
[molecules] | |||
water 1 | |||
; | |||
[[category: models]] | [[category: models]] | ||
[[category: water]] | [[category: water]] |