DL POLY FIELD file for the TIP4P/2005 model: Difference between revisions
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Carl McBride (talk | contribs) (New page: The following is a FIELD file for the TIP4P/2005 model of water for use in the DL_POLY computer simulation package. Water TIP4P/2005 UNITS kcal molecular types 1 TIP4P/...) |
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OM HW hbnd 0.00000 0.0000 | OM HW hbnd 0.00000 0.0000 | ||
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Latest revision as of 15:46, 11 July 2008
The following is a FIELD file for the TIP4P/2005 model of water for use in the DL_POLY computer simulation package.
Water TIP4P/2005 UNITS kcal molecular types 1 TIP4P/2005 water nummols 1 atoms 4 OW 15.9996 0.0000 1 HW 1.00080 0.5564 1 HW 1.00080 0.5564 1 OM 0.00000 -1.1128 1 rigid bodies 1 4 1 2 3 4 FINISH vdw 6 OW OW lj 0.18519 3.1589 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