----------------------------------------------- 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 = 1031 center X Y Z 1 -0.6207240E+01 0.2563321E+01 0.1143662E-01 2 -0.5291605E+01 0.4340884E+01 -0.4251676E+00 3 -0.7711567E+01 0.2220339E+01 -0.1330248E+01 4 -0.7049538E+01 0.2694198E+01 0.1875413E+01 5 -0.4425383E+01 0.3219186E+00 -0.2326631E-01 6 -0.5230667E+01 -0.1808341E+01 -0.1059002E-01 7 -0.1947400E+01 0.9083799E+00 -0.2885423E-01 8 -0.1420957E+01 0.2714720E+01 -0.3606164E-01 9 0.1319747E+00 -0.8885378E+00 0.1029901E-02 10 0.7599722E-01 -0.2555427E+01 -0.2381627E+01 11 -0.1691450E+01 -0.3573060E+01 -0.2454703E+01 12 0.2421268E+00 -0.1399879E+01 -0.4066465E+01 13 0.1605209E+01 -0.3920722E+01 -0.2383328E+01 14 0.5788987E-01 -0.2501752E+01 0.2420006E+01 15 0.1589479E+01 -0.3863528E+01 0.2465274E+01 16 0.2082894E+00 -0.1308461E+01 0.4079943E+01 17 -0.1708518E+01 -0.3520756E+01 0.2501018E+01 18 0.2537870E+01 0.7576686E+00 -0.6052792E-02 19 0.2436601E+01 0.3033296E+01 -0.2140871E-01 20 0.4758740E+01 -0.4741115E+00 0.7906613E-02 21 0.4788216E+01 -0.2347529E+01 0.1764248E-01 22 0.7137129E+01 0.8816876E+00 0.3635833E-02 23 0.7307741E+01 0.2052507E+01 -0.1664516E+01 24 0.7297062E+01 0.2080430E+01 0.1652819E+01 25 0.8659244E+01 -0.4819085E+00 0.2004243E-01 Initial ssvpot = 0.311 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.6530519928E-01 qchnge = 0.2701180784E-02 qchnge = 0.4137557264E-03 qchnge = 0.1189568064E-03 qchnge = 0.3767224273E-04 qchnge = 0.1200714632E-04 qchnge = 0.3827849564E-05 qchnge = 0.1220314227E-05 qchnge = 0.3890406864E-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 -0.441986 -0.246377 0 0.003761 2 1 0.117772 0.075304 0 0.000000 3 1 0.138463 0.075304 2 0.000000 4 1 0.137439 0.075304 2 0.000000 5 6 0.614403 0.614403 -1 0.001606 6 8 -0.579914 -0.579914 -1 0.001699 7 7 -0.345471 -0.345471 -1 0.002780 8 1 0.222969 0.222969 -1 0.000000 9 6 0.041716 0.041716 -1 0.009229 10 6 -0.198804 -0.189915 0 0.004659 11 1 0.113290 0.066423 0 0.000000 12 1 0.055940 0.066423 11 0.000000 13 1 0.030191 0.066423 11 0.000000 14 6 -0.177558 -0.189915 10 0.004659 15 1 0.023886 0.066423 11 0.000000 16 1 0.051310 0.066423 11 0.000000 17 1 0.108220 0.066423 11 0.000000 18 6 0.635081 0.635081 -1 0.001555 19 8 -0.544261 -0.544261 -1 0.001807 20 7 -0.483331 -0.483331 -1 0.002026 21 1 0.363025 0.363025 -1 0.000000 22 6 -0.285488 -0.560092 0 0.001758 23 1 0.137565 0.212545 0 0.000000 24 1 0.137306 0.212545 23 0.000000 25 1 0.128236 0.212545 23 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 0.311 The residual sum of squares (chipot) 0.006 The std err of estimate (sqrt(chipot/N)) 0.00237 ESP relative RMS (SQRT(chipot/ssvpot)) 0.13641 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = 3.44909 Y = -0.38633 Z = 0.03124 Dipole Moment (Debye)= 3.47080 Quadrupole (Debye*Angst.): Qxx = 9.03776 QYY = -10.04550 QZZ = 1.00774 Qxy = -55.99189 QXZ = -11.81281 QYZ = -11.84853