DL POLY FIELD file for the TIP4P/Ice model: Difference between revisions

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m (Corrected name of model)
m (Corrected name of model)
 
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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/ice
  Water TIP4P/Ice
  UNITS kcal
  UNITS kcal
  molecular types  1
  molecular types  1
  TIP4P/ice water
  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