----------------------------------------------- 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 -0.1638298E+01 0.2347998E+01 0.5468111E-01 2 -0.6145105E+00 0.4067843E+01 -0.3727881E+00 3 -0.3164416E+01 0.2108726E+01 -0.1284897E+01 4 -0.2466176E+01 0.2518557E+01 0.1921906E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 -0.9367258E+00 -0.2075860E+01 0.8995096E-03 7 0.2509751E+01 0.4306213E+00 -0.8857146E-02 8 0.3147966E+01 0.2200573E+01 -0.5627604E-02 9 0.4472906E+01 -0.1492785E+01 0.3129386E-02 10 0.4307052E+01 -0.3136718E+01 -0.2390337E+01 11 0.2479322E+01 -0.4041489E+01 -0.2465046E+01 12 0.4540872E+01 -0.1982389E+01 -0.4067962E+01 13 0.5747998E+01 -0.4594787E+01 -0.2405489E+01 14 0.4304180E+01 -0.3114605E+01 0.2411578E+01 15 0.5747834E+01 -0.4569630E+01 0.2443410E+01 16 0.4532908E+01 -0.1944326E+01 0.4078936E+01 17 0.2477782E+01 -0.4021857E+01 0.2490940E+01 18 0.6976895E+01 0.0000000E+00 0.0000000E+00 19 0.7017913E+01 0.2277562E+01 0.0000000E+00 20 0.9116526E+01 -0.1368111E+01 -0.6047123E-03 21 0.9028961E+01 -0.3239735E+01 -0.3354264E-02 22 0.1157493E+02 -0.1634613E+00 -0.2764669E-02 23 0.1181422E+02 0.1005716E+01 -0.1663617E+01 24 0.1181349E+02 0.1011737E+01 0.1653849E+01 25 0.1300895E+02 -0.1619514E+01 0.2210979E-03 Initial ssvpot = 0.307 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.6523400173E-01 qchnge = 0.2705906285E-02 qchnge = 0.4511319017E-03 qchnge = 0.1334312408E-03 qchnge = 0.4210312568E-04 qchnge = 0.1332014938E-04 qchnge = 0.4213578830E-05 qchnge = 0.1332866074E-05 qchnge = 0.4216282934E-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 -0.438200 -0.253542 0 0.003669 2 1 0.116268 0.077300 0 0.000000 3 1 0.137603 0.077300 2 0.000000 4 1 0.135519 0.077300 2 0.000000 5 6 0.620707 0.620707 -1 0.001591 6 8 -0.581016 -0.581016 -1 0.001696 7 7 -0.363586 -0.363586 -1 0.002652 8 1 0.230913 0.230913 -1 0.000000 9 6 0.056277 0.056277 -1 0.008715 10 6 -0.177872 -0.178560 0 0.004886 11 1 0.106385 0.062878 0 0.000000 12 1 0.052233 0.062878 11 0.000000 13 1 0.023148 0.062878 11 0.000000 14 6 -0.183194 -0.178560 10 0.004886 15 1 0.024130 0.062878 11 0.000000 16 1 0.054633 0.062878 11 0.000000 17 1 0.107842 0.062878 11 0.000000 18 6 0.615209 0.615209 -1 0.001604 19 8 -0.540926 -0.540926 -1 0.001818 20 7 -0.475249 -0.475249 -1 0.002059 21 1 0.363689 0.363689 -1 0.000000 22 6 -0.296030 -0.568303 0 0.001733 23 1 0.140797 0.214593 0 0.000000 24 1 0.141039 0.214593 23 0.000000 25 1 0.129680 0.214593 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)) 0.13594 Center of Mass (Angst.): X = 0.00000 Y = 0.00000 Z = 0.00000 Dipole (Debye): X = 3.40992 Y = -0.62322 Z = 0.01941 Dipole Moment (Debye)= 3.46646 Quadrupole (Debye*Angst.): Qxx = 34.90431 QYY = -19.40736 QZZ = -15.49696 Qxy = -80.97608 QXZ = -28.25180 QYZ = -28.10950