DL POLY FIELD file for the TIP4P/Ice model: Difference between revisions
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The following is a FIELD file for the [[TIP4P/Ice]] model of [[water]] for use in the [[DL_POLY]] computer simulation package. | The following is a FIELD file for the [[TIP4P/Ice]] model of [[water]] for use in the [[DL_POLY]] computer simulation package. | ||
Water TIP4P/ | Water TIP4P/Ice | ||
UNITS kcal | UNITS kcal | ||
molecular types 1 | molecular types 1 | ||
TIP4P/ | TIP4P/Ice water | ||
nummols 1 | nummols 1 | ||
atoms 4 | atoms 4 |
Latest revision as of 17:25, 10 June 2009
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