08-26-96 The original TIP3P model (J. Chem. Phys., 1983, 79, 926-935) is a rigid three-site one, where the hydrogens are simple point charges (no Lennard-Jones parameters). Though this is a rigid model, bond and valence terms have been added for use in MD simulations (J. Phys. Chem., 1987, 91, 3349-3358). The OPLS/TIP3P force field utilizes a Coulomb + 6-12 LJ format where the combining rules are expressed as geometric means. NBFIX statements are used to yield accurate water-water interactions. At this time, nothing has been done for solute- water interactions. Because of the problem with splitting dipoles, this model was parametrized with and requires the use of GROUP-based cutoffs. Also, the use of a SHIFTing function for the cutoff of electrostatic interactions is very bad for fluid simulations; switch to truncation. If you're using one of the following parameter sets: topallh22x.lip/parallh22x.lip topallh22x.nuc/parallh22x.nuc topallh22x.pro/parallh22x.pro toph11.wat/param11.wat toph19.rcv/param19.rcv toph19.sol/param19.sol param6a.inp then comment out any lines dealing with the TIP3P or TIPS3P model (it is *not* the original TIP3P model). These lines will have OT HT ot ht as atom types. Then, use the tip3p.topology and tip3p.parameter files here. If you're using opls.topology/opls.parameter everything is OK.