----------------------------------------------- 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 -0.2680053E+01 -0.1001211E+01 0.5999691E-01 2 -0.2744113E+01 -0.3031432E+01 0.3312293E+00 3 -0.3694214E+01 -0.1159536E+00 0.1608894E+01 4 -0.3609936E+01 -0.5094588E+00 -0.1689334E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 0.6291502E+00 0.1686010E+01 -0.1374657E+01 7 0.1643289E+01 -0.1172539E+01 0.1600124E+01 8 0.8970869E+00 -0.2383882E+01 0.2831308E+01 9 0.4122751E+01 -0.1403764E+00 0.2285677E+01 10 0.5322689E+01 -0.2005296E+01 0.4160445E+01 11 0.4201866E+01 -0.2111958E+01 0.5877416E+01 12 0.5466735E+01 -0.3882176E+01 0.3349794E+01 13 0.7200251E+01 -0.1370545E+01 0.4664086E+01 14 0.3882183E+01 0.2474192E+01 0.3506194E+01 15 0.5719103E+01 0.3159660E+01 0.4075436E+01 16 0.3070888E+01 0.3819240E+01 0.2201718E+01 17 0.2677112E+01 0.2341363E+01 0.5162629E+01 18 0.5919359E+01 0.0000000E+00 0.0000000E+00 19 0.7641982E+01 0.1476626E+01 0.0000000E+00 20 0.5609472E+01 -0.1758725E+01 -0.1819986E+01 21 0.3954093E+01 -0.2635537E+01 -0.1897413E+01 22 0.7111077E+01 -0.1661929E+01 -0.4104128E+01 23 0.6613979E+01 -0.5620045E-01 -0.5277563E+01 24 0.9088514E+01 -0.1523280E+01 -0.3620348E+01 25 0.6804744E+01 -0.3385162E+01 -0.5162835E+01 Initial ssvpot = 0.547 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.6597324766E-01 qchnge = 0.3809707849E-02 qchnge = 0.9738920545E-03 qchnge = 0.3128420015E-03 qchnge = 0.1044143906E-03 qchnge = 0.3522825478E-04 qchnge = 0.1192815954E-04 qchnge = 0.4043772917E-05 qchnge = 0.1371464867E-05 qchnge = 0.4652084315E-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 -0.294087 -0.165081 0 0.005181 2 1 0.065821 0.047945 0 0.000000 3 1 0.098581 0.047945 2 0.000000 4 1 0.097816 0.047945 2 0.000000 5 6 0.675061 0.675061 -1 0.001465 6 8 -0.561028 -0.561028 -1 0.001755 7 7 -0.578756 -0.578756 -1 0.001703 8 1 0.325595 0.325595 -1 0.000000 9 6 0.064914 0.064914 -1 0.008388 10 6 -0.222838 -0.192882 0 0.004603 11 1 0.089861 0.070251 0 0.000000 12 1 0.028139 0.070251 11 0.000000 13 1 0.106352 0.070251 11 0.000000 14 6 -0.178313 -0.192882 10 0.004603 15 1 0.057367 0.070251 11 0.000000 16 1 0.088446 0.070251 11 0.000000 17 1 0.055849 0.070251 11 0.000000 18 6 0.695614 0.695614 -1 0.001423 19 8 -0.570113 -0.570113 -1 0.001728 20 7 -0.477520 -0.477520 -1 0.002050 21 1 0.291916 0.291916 -1 0.000000 22 6 -0.117961 -0.302791 0 0.003136 23 1 0.089347 0.140871 0 0.000000 24 1 0.088833 0.140871 23 0.000000 25 1 0.081106 0.140871 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 = -3.34147 Y = -5.04087 Z = 2.02171 Dipole Moment (Debye)= 6.37676 Quadrupole (Debye*Angst.): Qxx = -34.06785 QYY = 6.62552 QZZ = 27.44233 Qxy = -27.55911 QXZ = -4.83839 QYZ = 4.74232