1########################################################## 2## ## 3## Keyfile for Nada-van der Eerden 6-Site Water Model ## 4## ## 5########################################################## 6 7parameters NONE 8verbose 9#debug 10 11group-molecule 12 13vdwtype LENNARD-JONES 14radiusrule GEOMETRIC 15radiustype SIGMA 16radiussize DIAMETER 17epsilonrule GEOMETRIC 18dielectric 1.0 19 20atom 1 O "Nada-Eerden Water O" 8 15.995 5 21atom 2 H "Nada-Eerden Water H" 1 1.008 1 22atom 3 Lp "Nada-Eerden Water Lp" 0 0.000 1 23atom 4 M "Nada-Eerden Water M" 0 0.000 1 24 25bond 1 2 500.0 0.9800 26bond 1 3 500.0 0.8892 27bond 1 4 500.0 0.2300 28angle 2 1 2 100.0 108.0000 29angle 2 1 3 100.0 109.4464 30angle 2 1 4 100.0 54.0000 31angle 3 1 3 100.0 111.0000 32angle 3 1 4 100.0 124.5000 33 34vdw 1 3.115 0.170854 35vdw 2 0.673 0.027586 36vdw 3 0.000 0.0000 37vdw 4 0.000 0.0000 38 39charge 1 0.000 40charge 2 0.477 41charge 3 -0.044 42charge 4 -0.866 43