DL POLY FIELD file for the TIP4P/Ice model: Difference between revisions
Jump to navigation
Jump to search
Carl McBride (talk | contribs) (New page: 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 ...) |
m (DL POLY FIELD file for the TIP4P/ice model moved to DL POLY FIELD file for the TIP4P/Ice model: Corrected name of model) |
(No difference)
|
Revision as of 18:24, 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