DL POLY FIELD file for the TIP4P/Ice model

From SklogWiki
Jump to navigation Jump to search
The printable version is no longer supported and may have rendering errors. Please update your browser bookmarks and please use the default browser print function instead.

The following is a FIELD file for the TIP4P/Ice model of water for use in the DL_POLY computer simulation package.

Water TIP4P/Ice
UNITS kcal
molecular types  1
TIP4P/Ice water
nummols 1
atoms 4
   OW       15.9996      0.0000    1
   HW       1.00080      0.5897    1
   HW       1.00080      0.5897    1
   OM       0.00000     -1.1794    1
rigid bodies 1
   4    1    2    3    4
FINISH
vdw   6
   OW      OW   lj  0.21083      3.1668
   HW      HW  hbnd 0000.00      0.0000
   HW      OW  hbnd 000.000      0.0000
   OM      OM  hbnd 0.00000      0.0000
   OM      OW  hbnd 0.00000      0.0000
   OM      HW  hbnd 0.00000      0.0000
close