----------------------------------------------- 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 = 1047 center X Y Z 1 0.5979495E+01 -0.1781042E+01 -0.7009768E+00 2 0.6010933E+01 -0.1904963E+01 -0.2746246E+01 3 0.7327061E+01 -0.3442193E+00 -0.1257462E+00 4 0.6550497E+01 -0.3566493E+01 0.1069736E+00 5 0.3389605E+01 -0.1093588E+01 0.3033048E+00 6 0.2564320E+01 -0.1973917E+01 0.2219568E+01 7 0.2061292E+01 0.5737643E+00 -0.1142778E+01 8 0.2991878E+01 0.1378478E+01 -0.2566307E+01 9 -0.1780405E+00 0.1940924E+01 -0.2487201E+00 10 -0.1046103E+01 0.3652564E+01 -0.2428007E+01 11 0.3978119E+00 0.5047188E+01 -0.2858989E+01 12 -0.1433752E+01 0.2561136E+01 -0.4118892E+01 13 -0.2751294E+01 0.4646124E+01 -0.1892317E+01 14 0.4197270E+00 0.3540606E+01 0.2089483E+01 15 -0.1230085E+01 0.4597921E+01 0.2662533E+01 16 0.1002655E+01 0.2363257E+01 0.3652513E+01 17 0.1932462E+01 0.4854630E+01 0.1643857E+01 18 -0.2398051E+01 0.1479448E+00 0.3245208E+00 19 -0.4019143E+01 0.7790943E+00 0.1781080E+01 20 -0.2544085E+01 -0.1986595E+01 -0.1062529E+01 21 -0.9789669E+00 -0.2568398E+01 -0.1915162E+01 22 -0.4477205E+01 -0.3847939E+01 -0.5334394E+00 23 -0.4163414E+01 -0.4785880E+01 0.1262173E+01 24 -0.6305362E+01 -0.2943169E+01 -0.4809504E+00 25 -0.4468860E+01 -0.5244018E+01 -0.2028474E+01 Initial ssvpot = 0.574 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.6612895083E-01 qchnge = 0.3821196544E-02 qchnge = 0.9433604729E-03 qchnge = 0.2942454693E-03 qchnge = 0.9544071737E-04 qchnge = 0.3128391653E-04 qchnge = 0.1028866568E-04 qchnge = 0.3387489759E-05 qchnge = 0.1115731861E-05 qchnge = 0.3675343145E-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 -0.267554 -0.146948 0 0.005626 2 1 0.059892 0.043762 0 0.000000 3 1 0.091817 0.043762 2 0.000000 4 1 0.090652 0.043762 2 0.000000 5 6 0.669133 0.669133 -1 0.001478 6 8 -0.560586 -0.560586 -1 0.001756 7 7 -0.591626 -0.591626 -1 0.001667 8 1 0.328501 0.328501 -1 0.000000 9 6 0.090874 0.090874 -1 0.007401 10 6 -0.257938 -0.206933 0 0.004351 11 1 0.097754 0.073002 0 0.000000 12 1 0.037514 0.073002 11 0.000000 13 1 0.114909 0.073002 11 0.000000 14 6 -0.176004 -0.206933 10 0.004351 15 1 0.054826 0.073002 11 0.000000 16 1 0.087437 0.073002 11 0.000000 17 1 0.054473 0.073002 11 0.000000 18 6 0.690833 0.690833 -1 0.001433 19 8 -0.568940 -0.568940 -1 0.001731 20 7 -0.497804 -0.497804 -1 0.001969 21 1 0.298796 0.298796 -1 0.000000 22 6 -0.084204 -0.266126 0 0.003518 23 1 0.083129 0.132820 0 0.000000 24 1 0.080807 0.132820 23 0.000000 25 1 0.073309 0.132820 23 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 0.574 The residual sum of squares (chipot) 0.008 The std err of estimate (sqrt(chipot/N)) 0.00276 ESP relative RMS (SQRT(chipot/ssvpot)) 0.11801 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = 3.45283 Y = 0.30971 Z = -5.34143 Dipole Moment (Debye)= 6.36780 Quadrupole (Debye*Angst.): Qxx = -0.40975 QYY = 10.94260 QZZ = -10.53285 Qxy = 5.86633 QXZ = -12.83940 QYZ = -5.79241