----------------------------------------------- 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 = 1041 center X Y Z 1 0.6059833E+01 -0.1558617E+01 -0.7929478E+00 2 0.6090827E+01 -0.1654688E+01 -0.2839720E+01 3 0.7363564E+01 -0.8848185E-01 -0.2011087E+00 4 0.6687394E+01 -0.3335997E+01 -0.9530474E-02 5 0.3452034E+01 -0.9647897E+00 0.2246282E+00 6 0.2658292E+01 -0.1895310E+01 0.2130473E+01 7 0.2069873E+01 0.6795688E+00 -0.1197110E+01 8 0.2972216E+01 0.1531318E+01 -0.2611426E+01 9 -0.2087618E+00 0.1964973E+01 -0.2813447E+00 10 -0.1133822E+01 0.3677437E+01 -0.2436397E+01 11 0.2654146E+00 0.5121585E+01 -0.2851349E+01 12 -0.1491076E+01 0.2596855E+01 -0.4140888E+01 13 -0.2867779E+01 0.4610669E+01 -0.1884793E+01 14 0.3441596E+00 0.3551512E+01 0.2076761E+01 15 -0.1336330E+01 0.4549701E+01 0.2666465E+01 16 0.9664183E+00 0.2372317E+01 0.3623146E+01 17 0.1814655E+01 0.4917414E+01 0.1645988E+01 18 -0.2371108E+01 0.9682160E-01 0.2719040E+00 19 -0.4007855E+01 0.6583101E+00 0.1739431E+01 20 -0.2454043E+01 -0.2022764E+01 -0.1143005E+01 21 -0.8734932E+00 -0.2544620E+01 -0.2005909E+01 22 -0.4327601E+01 -0.3949803E+01 -0.6352770E+00 23 -0.3981168E+01 -0.4901164E+01 0.1147225E+01 24 -0.6182724E+01 -0.3102763E+01 -0.5676829E+00 25 -0.4279304E+01 -0.5325139E+01 -0.2148665E+01 Initial ssvpot = 0.563 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.6622278040E-01 qchnge = 0.3860707619E-02 qchnge = 0.9593169965E-03 qchnge = 0.3004821777E-03 qchnge = 0.9787495394E-04 qchnge = 0.3222148517E-04 qchnge = 0.1064383103E-04 qchnge = 0.3519999070E-05 qchnge = 0.1164539098E-05 qchnge = 0.3853214098E-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 -0.269961 -0.148905 0 0.005575 2 1 0.060246 0.044255 0 0.000000 3 1 0.092516 0.044255 2 0.000000 4 1 0.091244 0.044255 2 0.000000 5 6 0.672663 0.672663 -1 0.001470 6 8 -0.560967 -0.560967 -1 0.001755 7 7 -0.597699 -0.597699 -1 0.001650 8 1 0.331196 0.331196 -1 0.000000 9 6 0.088611 0.088611 -1 0.007484 10 6 -0.255396 -0.205080 0 0.004383 11 1 0.097355 0.072903 0 0.000000 12 1 0.037203 0.072903 11 0.000000 13 1 0.115210 0.072903 11 0.000000 14 6 -0.177458 -0.205080 10 0.004383 15 1 0.055061 0.072903 11 0.000000 16 1 0.088576 0.072903 11 0.000000 17 1 0.055381 0.072903 11 0.000000 18 6 0.686216 0.686216 -1 0.001442 19 8 -0.566757 -0.566757 -1 0.001738 20 7 -0.496005 -0.496005 -1 0.001976 21 1 0.300400 0.300400 -1 0.000000 22 6 -0.086339 -0.271378 0 0.003458 23 1 0.084150 0.134200 0 0.000000 24 1 0.081297 0.134200 23 0.000000 25 1 0.073256 0.134200 23 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 0.563 The residual sum of squares (chipot) 0.008 The std err of estimate (sqrt(chipot/N)) 0.00277 ESP relative RMS (SQRT(chipot/ssvpot)) 0.11900 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = 3.43851 Y = 0.48662 Z = -5.34585 Dipole Moment (Debye)= 6.37481 Quadrupole (Debye*Angst.): Qxx = -1.57281 QYY = 11.44839 QZZ = -9.87558 Qxy = 5.00144 QXZ = -14.07413 QYZ = -6.51457