SWM4-DP model of water

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The SWM4-DP model [1] [2] of water has a TIP4P like structure, as well as incorporating a Drude oscillator.

Parameters

 ${\displaystyle r_{\mathrm {OH} }}$ (Å) ${\displaystyle \angle }$HOH (deg) ${\displaystyle \sigma }$ (Å) ${\displaystyle \epsilon }$ (kcal/mol) q(O) (e) q(H) (e) q(M) (e) ${\displaystyle r_{\mathrm {OM} }}$ (Å) q(Drude) (e) k(Drude) (kcal/mol/Å2) 0.9572 104.52 3.1803 0.20568 -1.77185 0.5537 -2q(H) 0.23808 -q(O) 1000

SWM4-NDP

The SWM4-NDP model[3] is a version that has been re-optimized for negatively charged Drude particles. The parameters are given by:

 ${\displaystyle r_{\mathrm {OH} }}$ (Å) ${\displaystyle \angle }$HOH (deg) ${\displaystyle \sigma }$ (Å) ${\displaystyle \epsilon }$ (kcal/mol) q(O) (e) q(H) (e) q(M) (e) ${\displaystyle r_{\mathrm {OM} }}$ (Å) q(Drude) (e) k(Drude) (kcal/mol/Å2) 0.9572 104.52 3.18395 0.21094 1.71636 0.55733 -2q(H) 0.24034 -q(O) 1000

SWM6

The SWM6 [4] model is a six-site model that adds oxygen lone-pairs (${\displaystyle L}$) to the SWM4-NDP model. The parameters are given by:

 ${\displaystyle r_{\mathrm {OH} }}$ (Å) ${\displaystyle \angle }$HOH (deg) ${\displaystyle \angle }$LOL (deg) ${\displaystyle R_{\mathrm {min,O} }}$ (Å) ${\displaystyle \epsilon }$ (kcal/mol) q(O) (e) q(H) (e) q(M) (e) q(L) (e) ${\displaystyle r_{\mathrm {OM} }}$ (Å) ${\displaystyle r_{\mathrm {OL} }}$ (Å) q(Drude) (e) k(Drude) (kcal/mol/Å2) 0.9572 104.52 101.098 3.59 0.162 1.91589 0.53070 -1.1334 -0.108 0.247 0.315 -1.62789 1000