[gmx-users] re: water models and force fields

Michael Shirts mrshirts at stanford.edu
Mon Jul 8 13:28:21 CEST 2002

Jorgensen's OPLS-AA (and more recent OPLS-AA/L) force fields were developed
almost completely with TIP4P water.  This is a bit interesting, since most
people run MD with OPLS-AA with TIP3P water, and not much study has been done
as to what the differences are.  CHARMM was designed with TIP3P water -
although I believe it was slightly modified TIP3P that has a lennard-jones
term on the hydrogen.

Michael Shirts
Pande Group
Chemistry Department
Stanford University

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