----------------------------------------------- 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 = 1027 center X Y Z 1 -0.1638282E+01 0.2348008E+01 0.5473837E-01 2 -0.6145808E+00 0.4067782E+01 -0.3732290E+00 3 -0.3164728E+01 0.2108550E+01 -0.1284426E+01 4 -0.2465689E+01 0.2518863E+01 0.1922148E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.9367279E+00 -0.2075858E+01 0.8962025E-03 7 0.2509750E+01 0.4306194E+00 -0.8867615E-02 8 0.3147967E+01 0.2200573E+01 -0.5632763E-02 9 0.4472901E+01 -0.1492787E+01 0.3127100E-02 10 0.4307049E+01 -0.3136721E+01 -0.2390337E+01 11 0.2479320E+01 -0.4041493E+01 -0.2465045E+01 12 0.4540869E+01 -0.1982394E+01 -0.4067963E+01 13 0.5747993E+01 -0.4594793E+01 -0.2405489E+01 14 0.4304169E+01 -0.3114602E+01 0.2411578E+01 15 0.5747826E+01 -0.4569624E+01 0.2443420E+01 16 0.4532889E+01 -0.1944320E+01 0.4078934E+01 17 0.2477774E+01 -0.4021856E+01 0.2490936E+01 18 0.6976891E+01 0.0000000E+00 0.0000000E+00 19 0.7017911E+01 0.2277561E+01 0.0000000E+00 20 0.9116520E+01 -0.1368110E+01 -0.5971534E-03 21 0.9028959E+01 -0.3239734E+01 -0.3366074E-02 22 0.1157492E+02 -0.1634545E+00 -0.2762401E-02 23 0.1181423E+02 0.1005685E+01 -0.1663639E+01 24 0.1181346E+02 0.1011783E+01 0.1653824E+01 25 0.1300894E+02 -0.1619503E+01 0.2735756E-03 Initial ssvpot = 0.307 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.6523434538E-01 qchnge = 0.2705942796E-02 qchnge = 0.4511329934E-03 qchnge = 0.1334271358E-03 qchnge = 0.4210170480E-04 qchnge = 0.1331975423E-04 qchnge = 0.4213476659E-05 qchnge = 0.1332841338E-05 qchnge = 0.4216229005E-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 -0.438112 -0.253442 0 0.003670 2 1 0.116242 0.077271 0 0.000000 3 1 0.137579 0.077271 2 0.000000 4 1 0.135495 0.077271 2 0.000000 5 6 0.620734 0.620734 -1 0.001590 6 8 -0.581071 -0.581071 -1 0.001696 7 7 -0.363592 -0.363592 -1 0.002652 8 1 0.230919 0.230919 -1 0.000000 9 6 0.056291 0.056291 -1 0.008714 10 6 -0.177876 -0.178556 0 0.004886 11 1 0.106387 0.062877 0 0.000000 12 1 0.052235 0.062877 11 0.000000 13 1 0.023150 0.062877 11 0.000000 14 6 -0.183193 -0.178556 10 0.004886 15 1 0.024130 0.062877 11 0.000000 16 1 0.054634 0.062877 11 0.000000 17 1 0.107844 0.062877 11 0.000000 18 6 0.615198 0.615198 -1 0.001604 19 8 -0.540931 -0.540931 -1 0.001818 20 7 -0.475240 -0.475240 -1 0.002059 21 1 0.363687 0.363687 -1 0.000000 22 6 -0.296031 -0.568311 0 0.001733 23 1 0.140799 0.214597 0 0.000000 24 1 0.141043 0.214597 23 0.000000 25 1 0.129681 0.214597 23 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 0.307 The residual sum of squares (chipot) 0.006 The std err of estimate (sqrt(chipot/N)) 0.00235 ESP relative RMS (SQRT(chipot/ssvpot)) 0.13593 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = 3.41034 Y = -0.62305 Z = 0.01941 Dipole Moment (Debye)= 3.46684 Quadrupole (Debye*Angst.): Qxx = 34.90682 QYY = -19.40911 QZZ = -15.49771 Qxy = -80.97729 QXZ = -28.25235 QYZ = -28.10964