----------------------------------------------- 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 = 1038 center X Y Z 1 0.6102707E+01 0.2681656E+01 -0.1674322E-01 2 0.5145412E+01 0.4437261E+01 0.4193525E+00 3 0.7615442E+01 0.2375198E+01 0.1324323E+01 4 0.6940682E+01 0.2831414E+01 -0.1881249E+01 5 0.4374491E+01 0.3986729E+00 0.2016621E-01 6 0.5230028E+01 -0.1711913E+01 0.8786489E-02 7 0.1883310E+01 0.9262515E+00 0.2608463E-01 8 0.1314208E+01 0.2719615E+01 0.3214358E-01 9 -0.1529046E+00 -0.9194582E+00 -0.1888252E-02 10 -0.5677062E-01 -0.2582821E+01 0.2381949E+01 11 0.1734317E+01 -0.3558231E+01 0.2455227E+01 12 -0.2497606E+00 -0.1430309E+01 0.4066005E+01 13 -0.1553197E+01 -0.3983971E+01 0.2385092E+01 14 -0.4129019E-01 -0.2532218E+01 -0.2419726E+01 15 -0.1540194E+01 -0.3929936E+01 -0.2463563E+01 16 -0.2203858E+00 -0.1344032E+01 -0.4080474E+01 17 0.1748744E+01 -0.3509140E+01 -0.2500528E+01 18 -0.2597133E+01 0.6692801E+00 0.4727320E-02 19 -0.2549815E+01 0.2946678E+01 0.1841296E-01 20 -0.4788193E+01 -0.6147917E+00 -0.7685610E-02 21 -0.4773271E+01 -0.2488387E+01 -0.1604398E-01 22 -0.7198035E+01 0.6842753E+00 -0.3673835E-02 23 -0.7395892E+01 0.1851899E+01 0.1663710E+01 24 -0.7386774E+01 0.1877730E+01 -0.1653645E+01 25 -0.8687419E+01 -0.7150140E+00 -0.1869032E-01 Initial ssvpot = 0.321 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.6640362381E-01 qchnge = 0.2958304492E-02 qchnge = 0.4993072475E-03 qchnge = 0.1480819594E-03 qchnge = 0.4865271038E-04 qchnge = 0.1621271101E-04 qchnge = 0.5417825485E-05 qchnge = 0.1811894488E-05 qchnge = 0.6061047445E-06 Convergence in 8 iterations Dimethylalanine-dipeptide Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 6 -0.426366 -0.195601 0 0.004552 2 1 0.111744 0.059581 0 0.000000 3 1 0.133120 0.059581 2 0.000000 4 1 0.131663 0.059581 2 0.000000 5 6 0.633205 0.633205 -1 0.001560 6 8 -0.587830 -0.587830 -1 0.001677 7 7 -0.359979 -0.359979 -1 0.002677 8 1 0.233253 0.233253 -1 0.000000 9 6 0.026538 0.026538 -1 0.009665 10 6 -0.228174 -0.251624 0 0.003693 11 1 0.125805 0.085113 0 0.000000 12 1 0.064272 0.085113 11 0.000000 13 1 0.038573 0.085113 11 0.000000 14 6 -0.219445 -0.251624 10 0.003693 15 1 0.034820 0.085113 11 0.000000 16 1 0.062981 0.085113 11 0.000000 17 1 0.124447 0.085113 11 0.000000 18 6 0.655090 0.655090 -1 0.001509 19 8 -0.549637 -0.549637 -1 0.001790 20 7 -0.494954 -0.494954 -1 0.001980 21 1 0.368725 0.368725 -1 0.000000 22 6 -0.264530 -0.517990 0 0.001896 23 1 0.131508 0.201002 0 0.000000 24 1 0.131553 0.201002 23 0.000000 25 1 0.123616 0.201002 23 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 0.321 The residual sum of squares (chipot) 0.007 The std err of estimate (sqrt(chipot/N)) 0.00250 ESP relative RMS (SQRT(chipot/ssvpot)) 0.14240 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = -3.45916 Y = -0.46193 Z = -0.02665 Dipole Moment (Debye)= 3.48997 Quadrupole (Debye*Angst.): Qxx = 7.14789 QYY = -8.21835 QZZ = 1.07046 Qxy = 32.31256 QXZ = -12.58122 QYZ = -12.67144