----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- RESP-A1 project. RESP input generated by R.E.D. ----------------------------------------------- inopt = 0 ioutopt = 1 nmol = 1 iqopt = 2 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00100000 wtmol(1) = 1.000000 subtitle: Dimethylalanine-dipeptide ich = 0 iuniq = 25 1 6 0 2 1 0 3 1 2 4 1 2 5 6 -1 6 8 -1 7 7 -1 8 1 -1 9 6 -1 10 6 0 11 1 0 12 1 11 13 1 11 14 6 10 15 1 11 16 1 11 17 1 11 18 6 -1 19 8 -1 20 7 -1 21 1 -1 22 6 0 23 1 0 24 1 23 25 1 23 new q0 values to be read 25 ---------------------------------------------------------------------------- ATOM COORDINATES CHARGE X Y Z ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- Charge on the molecule(ich) = 0 Total number of atoms (iuniq) = 25 Weight factor on initial charge restraints(qwt)= 0.10000D-02 there are 1 charge constraints: 1 1 2 1 3 1 4 1 5 1 6 1 7 1 8 1 9 1 10 1 11 1 12 1 13 1 14 1 15 1 16 1 17 1 18 1 19 1 20 1 21 1 22 1 23 1 24 1 25 1 Reading esp"s for molecule 1 total number of atoms = 25 total number of esp points = 1046 center X Y Z 1 -0.2680059E+01 -0.1001197E+01 0.5993372E-01 2 -0.2744127E+01 -0.3031436E+01 0.3310318E+00 3 -0.3694218E+01 -0.1160389E+00 0.1608888E+01 4 -0.3609936E+01 -0.5093271E+00 -0.1689366E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 0.6291820E+00 0.1686046E+01 -0.1374598E+01 7 0.1643262E+01 -0.1172599E+01 0.1600102E+01 8 0.8970418E+00 -0.2383958E+01 0.2831262E+01 9 0.4122724E+01 -0.1404615E+00 0.2285686E+01 10 0.5322669E+01 -0.2005446E+01 0.4160382E+01 11 0.4201855E+01 -0.2112164E+01 0.5877356E+01 12 0.5466706E+01 -0.3882297E+01 0.3349668E+01 13 0.7200233E+01 -0.1370715E+01 0.4664035E+01 14 0.3882160E+01 0.2474061E+01 0.3506295E+01 15 0.5719080E+01 0.3159505E+01 0.4075568E+01 16 0.3070877E+01 0.3819161E+01 0.2201866E+01 17 0.2677086E+01 0.2341178E+01 0.5162721E+01 18 0.5919310E+01 0.0000000E+00 0.0000000E+00 19 0.7641888E+01 0.1476676E+01 0.0000000E+00 20 0.5609456E+01 -0.1758712E+01 -0.1820003E+01 21 0.3954100E+01 -0.2635567E+01 -0.1897426E+01 22 0.7111022E+01 -0.1661824E+01 -0.4104166E+01 23 0.6613829E+01 -0.5610935E-01 -0.5277578E+01 24 0.9088458E+01 -0.1523082E+01 -0.3620412E+01 25 0.6804760E+01 -0.3385061E+01 -0.5162884E+01 Initial ssvpot = 0.547 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.6597340787E-01 qchnge = 0.3809771135E-02 qchnge = 0.9739137143E-03 qchnge = 0.3128482258E-03 qchnge = 0.1044162500E-03 qchnge = 0.3522882325E-04 qchnge = 0.1192833412E-04 qchnge = 0.4043826297E-05 qchnge = 0.1371481042E-05 qchnge = 0.4652132662E-06 Convergence in 9 iterations Dimethylalanine-dipeptide Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 6 -0.294069 -0.165054 0 0.005182 2 1 0.065813 0.047937 0 0.000000 3 1 0.098576 0.047937 2 0.000000 4 1 0.097811 0.047937 2 0.000000 5 6 0.675080 0.675080 -1 0.001465 6 8 -0.561067 -0.561067 -1 0.001755 7 7 -0.578715 -0.578715 -1 0.001703 8 1 0.325580 0.325580 -1 0.000000 9 6 0.064910 0.064910 -1 0.008388 10 6 -0.222841 -0.192874 0 0.004603 11 1 0.089865 0.070249 0 0.000000 12 1 0.028135 0.070249 11 0.000000 13 1 0.106352 0.070249 11 0.000000 14 6 -0.178317 -0.192874 10 0.004603 15 1 0.057372 0.070249 11 0.000000 16 1 0.088449 0.070249 11 0.000000 17 1 0.055847 0.070249 11 0.000000 18 6 0.695610 0.695610 -1 0.001423 19 8 -0.570123 -0.570123 -1 0.001728 20 7 -0.477508 -0.477508 -1 0.002050 21 1 0.291910 0.291910 -1 0.000000 22 6 -0.117966 -0.302829 0 0.003136 23 1 0.089352 0.140884 0 0.000000 24 1 0.088837 0.140884 23 0.000000 25 1 0.081107 0.140884 23 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 0.547 The residual sum of squares (chipot) 0.008 The std err of estimate (sqrt(chipot/N)) 0.00272 ESP relative RMS (SQRT(chipot/ssvpot)) 0.11917 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = -3.34145 Y = -5.04123 Z = 2.02172 Dipole Moment (Debye)= 6.37703 Quadrupole (Debye*Angst.): Qxx = -34.06721 QYY = 6.62419 QZZ = 27.44302 Qxy = -27.56092 QXZ = -4.83931 QYZ = 4.74235