1parameters ../params/oplsaa 2 3verbose 4#debug 5 6bondterm NONE 7angleterm NONE 8imptorterm NONE 9torsionterm NONE 10vdwterm NONE 11 12spacegroup P21/n 13#a-axis 3.604 14#b-axis 9.041 15#c-axis 6.994 16beta 100.50 17 18a-axis 21.6240 19b-axis 27.1230 20c-axis 27.9760 21 22#cutoff 20.0 23 24ewald 25ewald-cutoff 9.0 26pme-order 5 27pme-grid 16 30 24 28 29# 30# OPLS-AA Charges for Formamide 31# 32 33charge 177 0.50 34charge 178 -0.50 35charge 179 -0.76 36charge 182 0.38 37charge 221 0.00 38 39# 40# Multipoles for OPLS-AA Charges 41# 42 43mpole-12-scale 0.0 44mpole-13-scale 0.0 45mpole-14-scale 2.0 46mpole-15-scale 1.0 47 48#multipole 177 178 179 0.50 49 0.00 0.00 0.00 50 0.00 51 0.00 0.00 52 0.00 0.00 0.00 53#multipole 178 177 179 -0.50 54 0.00 0.00 0.00 55 0.00 56 0.00 0.00 57 0.00 0.00 0.00 58#multipole 179 182 182 -0.76 59 0.00 0.00 0.00 60 0.00 61 0.00 0.00 62 0.00 0.00 0.00 63#multipole 182 179 182 0.38 64 0.00 0.00 0.00 65 0.00 66 0.00 0.00 67 0.00 0.00 0.00 68#multipole 221 177 178 0.00 69 0.00 0.00 0.00 70 0.00 71 0.00 0.00 72 0.00 0.00 0.00 73