#include "ffoplsaa.itp" #include "dmn.itp" [ moleculetype ] ; Name nrexcl dmn 3 [ atoms ] ; nr type resnr residue atom cgnr charge mass 1 opls_145 1 DMN CA 1 -0.245095 12.011 2 opls_145 1 DMN CA 2 -0.223432 12.011 3 opls_145 1 DMN CA 3 0.463682 12.011 4 opls_145 1 DMN CA 4 -0.378623 12.011 5 opls_145 1 DMN CA 5 -0.111455 12.011 6 opls_145 1 DMN CA 6 0.112231 12.011 7 opls_146 1 DMN HA 7 0.172026 1.008 8 opls_146 1 DMN HA 8 0.185272 1.008 9 opls_146 1 DMN HA 9 0.175581 1.008 10 opls_146 1 DMN HA 10 0.149556 1.008 11 opls_902 1 DMN NT 11 0.202322 14.007 12 opls_918 1 DMN CT 12 -0.334965 12.011 13 opls_911 1 DMN HC 13 0.133420 1.008 14 opls_911 1 DMN HC 14 0.146276 1.008 15 opls_911 1 DMN HC 15 0.133321 1.008 16 opls_918 1 DMN CT 16 -0.334880 12.011 17 opls_911 1 DMN HC 17 0.150698 1.008 18 opls_911 1 DMN HC 18 0.126718 1.008 19 opls_911 1 DMN HC 19 0.126555 1.008 20 opls_142 1 DMN CM 20 -0.327443 12.011 21 opls_144 1 DMN HA 21 0.158950 1.008 22 opls_141 1 DMN CM 22 -0.489620 12.011 23 opls_754 1 DMN CZ 23 0.564012 12.011 24 opls_754 1 DMN CZ 24 0.564012 12.011 25 opls_753 1 DMN NZ 25 -0.559559 14.007 26 opls_753 1 DMN NZ 26 -0.559559 14.007 [ bonds ] ; ai aj funct c0 c1 c2 c3 1 2 1 1 6 1 1 7 1 2 3 1 2 8 1 3 4 1 3 20 1 4 5 1 4 9 1 5 6 1 5 10 1 6 11 1 11 12 1 11 16 1 12 13 1 0.096069 284702.4 12 14 1 0.095957 284702.4 12 15 1 0.095963 284702.4 16 17 1 0.095948 284702.4 16 18 1 0.096035 284702.4 16 19 1 0.095931 284702.4 20 21 1 20 22 1 22 23 1 0.143197 322383.6 22 24 1 0.142943 322383.6 23 26 1 24 25 1 [ pairs ] ; ai aj ak funct 1 4 1 1 10 1 1 12 1 1 16 1 1 20 1 2 5 1 2 9 1 2 11 1 2 21 1 2 22 1 3 6 1 3 7 1 3 10 1 3 23 1 3 24 1 4 8 1 4 11 1 4 21 1 4 22 1 5 7 1 5 12 1 5 16 1 5 20 1 6 8 1 6 9 1 6 13 1 6 14 1 6 15 1 6 17 1 6 18 1 6 19 1 7 8 1 7 11 1 8 20 1 9 10 1 9 20 1 10 11 1 20 25 1 20 26 1 21 23 1 21 24 1 23 25 1 24 26 1 [ angles ] ; ai aj ak funct c0 c1 c2 c3 1 2 3 1 1 2 8 1 1 6 5 1 1 6 11 1 2 1 6 1 2 1 7 1 2 3 4 1 2 3 20 1 3 2 8 1 3 4 5 1 3 4 9 1 3 20 21 1 3 20 22 1 131.60705 700 4 3 20 1 4 5 6 1 4 5 10 1 5 4 9 1 5 6 11 1 6 1 7 1 6 5 10 1 6 11 12 1 6 11 16 1 11 12 13 1 109.50892 293.0760 11 12 14 1 109.43765 293.0760 11 12 15 1 109.42332 293.0760 11 16 17 1 109.46511 293.0760 11 16 18 1 109.47571 293.0760 11 16 19 1 109.48231 293.0760 12 11 16 1 13 12 14 1 109.51755 276.3288 14 12 15 1 109.38895 276.3288 13 12 15 1 109.55090 276.3288 17 16 18 1 109.46092 276.3288 18 16 19 1 109.46239 276.3288 17 16 19 1 109.48088 276.3288 20 22 23 1 119.30515 586.1520 20 22 24 1 125.76458 586.1520 21 20 22 1 22 23 26 1 179.35512 1256.0400 22 24 25 1 178.22837 1256.0400 23 22 24 1 114.89824 586.1520 [ dihedrals ] ; ai aj ak al funct c0 c1 c2 c3 1 2 3 4 3 1 2 3 20 3 1 6 5 4 3 1 6 5 10 3 1 6 11 12 3 5.1875 35.9563 -14.3649 -26.7788 0. 0. 1 6 11 16 3 5.1875 35.9563 -14.3649 -26.7788 0. 0. 2 1 6 5 3 2 1 6 11 3 2 3 4 5 3 2 3 4 9 3 2 3 20 21 3 -1.79284 -0.42886 2.22170 0.00000 0.00000 0.00000 2 3 20 22 3 3 2 1 6 3 3 2 1 7 3 3 4 5 6 3 3 4 5 10 3 3 20 22 23 8 0 1 3 20 22 24 8 0 1 4 3 2 8 3 4 3 20 21 3 -1.79284 -0.42886 2.22170 0.00000 0.00000 0.00000 4 3 20 22 3 4 5 6 11 3 5 4 3 20 3 5 6 1 7 3 5 6 11 12 3 5.1875 35.9563 -14.3649 -26.7788 0. 0. 5 6 11 16 3 5.1875 35.9563 -14.3649 -26.7788 0. 0. 6 1 2 8 3 6 5 4 9 3 6 11 12 13 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 6 11 12 14 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 6 11 12 15 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 6 11 16 17 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 6 11 16 18 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 6 11 16 19 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 7 1 2 8 3 7 1 6 11 3 8 2 3 20 3 9 4 3 20 3 9 4 5 10 3 10 5 6 11 3 12 11 16 17 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 12 11 16 18 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 12 11 16 19 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 16 11 12 13 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 16 11 12 14 3 1.1723 3.5169 0.0000 -4.6892 0. 0. 16 11 12 15 3 1.1723 3.5169 0.0000 -4.6892 0. 0. [ dihedrals] ; aj ak ai al funct 22 20 23 24 2 0.000000 7000.40000 20 3 21 22 2 0.000000 7000.40000 [ dihedral_restraints ] ; ai aj ak al type label phi dphi kfac power 2 3 20 22 1 1 0 0 1 2 2 3 20 21 1 1 180 0 1 2 8 2 3 20 1 1 0 0 1 2 1 6 11 16 1 1 180 0 1 2 1 6 11 12 1 1 0 0 1 2 [ system ] DMN [ molecules ] dmn 1