----------------------------------------------- Restrained ESP Fit 2.3 Amber 4.1 ----------------------------------------------- RESP-A1 project. RESP input generated by R.E.D. ----------------------------------------------- inopt = 0 ioutopt = 1 nmol = 4 iqopt = 2 ihfree = 1 irstrnt = 1 iunits = 0 qwt = 0.00100000 %RESP-I-MULT_MOL, multiple-molecule run of 4 molecules Reading input for molecule 1 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 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 Reading input for molecule 2 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 26 6 0 27 1 0 28 1 2 29 1 2 30 6 -1 31 8 -1 32 7 -1 33 1 -1 34 6 -1 35 6 0 36 1 0 37 1 11 38 1 11 39 6 10 40 1 11 41 1 11 42 1 11 43 6 -1 44 8 -1 45 7 -1 46 1 -1 47 6 0 48 1 0 49 1 23 50 1 23 Reading input for molecule 3 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 51 6 0 52 1 0 53 1 2 54 1 2 55 6 -1 56 8 -1 57 7 -1 58 1 -1 59 6 -1 60 6 0 61 1 0 62 1 11 63 1 11 64 6 10 65 1 11 66 1 11 67 1 11 68 6 -1 69 8 -1 70 7 -1 71 1 -1 72 6 0 73 1 0 74 1 23 75 1 23 Reading input for molecule 4 weight: 1.000 Dimethylalanine-dipeptide Total charge (ich): 0 Number of centers: 25 76 6 0 77 1 0 78 1 2 79 1 2 80 6 -1 81 8 -1 82 7 -1 83 1 -1 84 6 -1 85 6 0 86 1 0 87 1 11 88 1 11 89 6 10 90 1 11 91 1 11 92 1 11 93 6 -1 94 8 -1 95 7 -1 96 1 -1 97 6 0 98 1 0 99 1 23 100 1 23 since IQOPT=1, 100 new q0 values will be read in from file ESP.Q0 (unit 3) -------------------------------- reading mult_mol constraint info -------------------------------- 1 1 2 1 3 1 4 1 1 2 2 2 3 2 4 2 1 10 2 10 3 10 4 10 1 11 2 11 3 11 4 11 1 22 2 22 3 22 4 22 1 23 2 23 3 23 4 23 -------------------- Atom Ivary -------------------- 6 0 1 0 1 2 1 2 6 -1 8 -1 7 -1 1 -1 6 -1 6 0 1 0 1 11 1 11 6 10 1 11 1 11 1 11 6 -1 8 -1 7 -1 1 -1 6 0 1 0 1 23 1 23 6 1 1 2 1 2 1 2 6 -1 8 -1 7 -1 1 -1 6 -1 6 10 1 11 1 11 1 11 6 10 1 11 1 11 1 11 6 -1 8 -1 7 -1 1 -1 6 22 1 23 1 23 1 23 6 1 1 2 1 2 1 2 6 -1 8 -1 7 -1 1 -1 6 -1 6 10 1 11 1 11 1 11 6 10 1 11 1 11 1 11 6 -1 8 -1 7 -1 1 -1 6 22 1 23 1 23 1 23 6 1 1 2 1 2 1 2 6 -1 8 -1 7 -1 1 -1 6 -1 6 10 1 11 1 11 1 11 6 10 1 11 1 11 1 11 6 -1 8 -1 7 -1 1 -1 6 22 1 23 1 23 1 23 ---------------------------------------------------------------------------- Total number of atoms = 100 Weight factor on initial charge restraints= 0.001000 There are 4 charge constraints 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 Reading esp"s for molecule 2 total number of atoms = 25 total number of esp points = 1026 center X Y Z 1 0.8544774E-01 0.8656075E+01 -0.5468111E-01 2 -0.1652556E+01 0.7663425E+01 0.3727881E+00 3 0.3521599E+00 0.1017764E+02 0.1284897E+01 4 -0.7017686E-01 0.9486891E+01 -0.1921906E+01 5 0.2403563E+01 0.6975765E+01 0.0000000E+00 6 0.4495953E+01 0.7874959E+01 -0.8995096E-03 7 0.1927819E+01 0.4474174E+01 0.8857146E-02 8 0.1466616E+00 0.3867935E+01 0.5627604E-02 9 0.3815563E+01 0.2476703E+01 -0.3129386E-02 10 0.5462215E+01 0.2612928E+01 0.2390337E+01 11 0.6399752E+01 0.4424068E+01 0.2465046E+01 12 0.4303864E+01 0.2399933E+01 0.4067962E+01 13 0.6894102E+01 0.1145960E+01 0.2405489E+01 14 0.5440158E+01 0.2616199E+01 -0.2411578E+01 15 0.6868952E+01 0.1146578E+01 -0.2443410E+01 16 0.4265951E+01 0.2408579E+01 -0.4078936E+01 17 0.6380150E+01 0.4425963E+01 -0.2490940E+01 18 0.2277931E+01 0.0000000E+00 0.0000000E+00 19 0.0000000E+00 0.0000000E+00 0.0000000E+00 20 0.3607290E+01 -0.2163918E+01 0.6047123E-03 21 0.5480190E+01 -0.2110070E+01 0.3354264E-02 22 0.2358569E+01 -0.4600234E+01 0.2764669E-02 23 0.1185274E+01 -0.4818429E+01 0.1663617E+01 24 0.1179266E+01 -0.4817590E+01 -0.1653849E+01 25 0.3788564E+01 -0.6060234E+01 -0.2210979E-03 Reading esp"s for molecule 3 total number of atoms = 25 total number of esp points = 1049 center X Y Z 1 0.1508394E+01 -0.4217524E+01 -0.5333563E-01 2 0.3232199E+01 -0.5234643E+01 0.3741072E+00 3 0.5491355E-01 -0.4740109E+01 0.1286461E+01 4 0.8638599E+00 -0.4764859E+01 -0.1920419E+01 5 0.1818308E+01 -0.1371280E+01 0.9127376E-03 6 0.0000000E+00 0.0000000E+00 0.0000000E+00 7 0.4226652E+01 -0.5441296E+00 0.9414615E-02 8 0.5636236E+01 -0.1790372E+01 0.6220978E-02 9 0.5025371E+01 0.2085604E+01 -0.3023562E-02 10 0.4090886E+01 0.3448412E+01 0.2390343E+01 11 0.2053202E+01 0.3364640E+01 0.2465265E+01 12 0.4850343E+01 0.2548301E+01 0.4068021E+01 13 0.4654919E+01 0.5419243E+01 0.2405160E+01 14 0.4098508E+01 0.3426954E+01 -0.2411570E+01 15 0.4666370E+01 0.5396407E+01 -0.2443739E+01 16 0.4860823E+01 0.2509936E+01 -0.4078875E+01 17 0.2060786E+01 0.3345975E+01 -0.2490719E+01 18 0.7938588E+01 0.1978233E+01 -0.1681856E-03 19 0.9067998E+01 0.0000000E+00 0.0000000E+00 20 0.9158706E+01 0.4205576E+01 0.0000000E+00 21 0.8183353E+01 0.5805367E+01 0.2621050E-02 22 0.1189361E+02 0.4329079E+01 0.1872718E-02 23 0.1266498E+02 0.3418565E+01 0.1662776E+01 24 0.1266691E+02 0.3412465E+01 -0.1654688E+01 25 0.1245252E+02 0.6294810E+01 -0.1449420E-02 Reading esp"s for molecule 4 total number of atoms = 25 total number of esp points = 1026 center X Y Z 1 0.8586112E+01 0.7466899E+01 0.5333563E-01 2 0.9565821E+01 0.5721561E+01 -0.3741072E+00 3 0.9139917E+01 0.8908773E+01 -0.1286461E+01 4 0.9147219E+01 0.8099481E+01 0.1920419E+01 5 0.5733844E+01 0.7218434E+01 -0.9127376E-03 6 0.4402094E+01 0.9065889E+01 0.0000000E+00 7 0.4854955E+01 0.4828486E+01 -0.9414615E-02 8 0.6070512E+01 0.3392357E+01 -0.6220978E-02 9 0.2208610E+01 0.4086661E+01 0.3023562E-02 10 0.8662693E+00 0.5050313E+01 -0.2390343E+01 11 0.9939619E+00 0.7085717E+01 -0.2465265E+01 12 0.1749794E+01 0.4271625E+01 -0.4068021E+01 13 -0.1116265E+01 0.4528912E+01 -0.2405160E+01 14 0.8875570E+00 0.5042233E+01 0.2411570E+01 15 -0.1093683E+01 0.4516971E+01 0.2443739E+01 16 0.1787925E+01 0.4260321E+01 0.4078875E+01 17 0.1012458E+01 0.7077734E+01 0.2490719E+01 18 0.2253135E+01 0.1171804E+01 0.1681856E-03 19 0.4206553E+01 0.0000000E+00 0.0000000E+00 20 0.0000000E+00 0.0000000E+00 0.0000000E+00 21 -0.1578388E+01 0.1009626E+01 -0.2621050E-02 22 -0.1824493E+00 -0.2731603E+01 -0.1872718E-02 23 0.7112173E+00 -0.3522436E+01 -0.1662776E+01 24 0.7172757E+00 -0.3524488E+01 0.1654688E+01 25 -0.2159777E+01 -0.3248001E+01 0.1449420E-02 Initial ssvpot = 1.249 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.3274308581E-01 qchnge = 0.1420218802E-02 qchnge = 0.2278502910E-03 qchnge = 0.6394634783E-04 qchnge = 0.1978017690E-04 qchnge = 0.6185380712E-05 qchnge = 0.1937240635E-05 qchnge = 0.6069581867E-06 Convergence in 7 iterations Dimethylalanine-dipeptide Point Charges Before & After Optimization no. At.no. q(init) q(opt) ivary d(rstr)/dq 1 6 -0.443370 -0.232009 0 0.003958 2 1 0.116754 0.069137 0 0.000000 3 1 0.137177 0.069137 2 0.000000 4 1 0.135492 0.069137 2 0.000000 5 6 0.634811 0.634811 -1 0.001556 6 8 -0.587105 -0.587105 -1 0.001679 7 7 -0.353185 -0.353185 -1 0.002724 8 1 0.227690 0.227690 -1 0.000000 9 6 0.035528 0.035528 -1 0.009423 10 6 -0.203689 -0.220840 0 0.004125 11 1 0.116923 0.075063 0 0.000000 12 1 0.054353 0.075063 11 0.000000 13 1 0.031911 0.075063 11 0.000000 14 6 -0.203738 -0.220840 10 0.004125 15 1 0.031227 0.075063 11 0.000000 16 1 0.055227 0.075063 11 0.000000 17 1 0.117549 0.075063 11 0.000000 18 6 0.652713 0.652713 -1 0.001514 19 8 -0.553718 -0.553718 -1 0.001777 20 7 -0.482802 -0.482802 -1 0.002028 21 1 0.358211 0.358211 -1 0.000000 22 6 -0.250423 -0.502233 0 0.001953 23 1 0.126977 0.195330 0 0.000000 24 1 0.127238 0.195330 23 0.000000 25 1 0.118246 0.195330 23 0.000000 26 6 -0.443370 -0.232009 1 0.003958 27 1 0.116754 0.069137 2 0.000000 28 1 0.137177 0.069137 2 0.000000 29 1 0.135492 0.069137 2 0.000000 30 6 0.634811 0.634811 -1 0.001556 31 8 -0.587105 -0.587105 -1 0.001679 32 7 -0.353185 -0.353185 -1 0.002724 33 1 0.227690 0.227690 -1 0.000000 34 6 0.035528 0.035528 -1 0.009423 35 6 -0.203689 -0.220840 10 0.004125 36 1 0.116923 0.075063 11 0.000000 37 1 0.054353 0.075063 11 0.000000 38 1 0.031911 0.075063 11 0.000000 39 6 -0.203738 -0.220840 10 0.004125 40 1 0.031227 0.075063 11 0.000000 41 1 0.055227 0.075063 11 0.000000 42 1 0.117549 0.075063 11 0.000000 43 6 0.652713 0.652713 -1 0.001514 44 8 -0.553718 -0.553718 -1 0.001777 45 7 -0.482802 -0.482802 -1 0.002028 46 1 0.358211 0.358211 -1 0.000000 47 6 -0.250423 -0.502233 22 0.001953 48 1 0.126977 0.195330 23 0.000000 49 1 0.127238 0.195330 23 0.000000 50 1 0.118246 0.195330 23 0.000000 51 6 -0.443370 -0.232009 1 0.003958 52 1 0.116754 0.069137 2 0.000000 53 1 0.137177 0.069137 2 0.000000 54 1 0.135492 0.069137 2 0.000000 55 6 0.634811 0.634811 -1 0.001556 56 8 -0.587105 -0.587105 -1 0.001679 57 7 -0.353185 -0.353185 -1 0.002724 58 1 0.227690 0.227690 -1 0.000000 59 6 0.035528 0.035528 -1 0.009423 60 6 -0.203689 -0.220840 10 0.004125 61 1 0.116923 0.075063 11 0.000000 62 1 0.054353 0.075063 11 0.000000 63 1 0.031911 0.075063 11 0.000000 64 6 -0.203738 -0.220840 10 0.004125 65 1 0.031227 0.075063 11 0.000000 66 1 0.055227 0.075063 11 0.000000 67 1 0.117549 0.075063 11 0.000000 68 6 0.652713 0.652713 -1 0.001514 69 8 -0.553718 -0.553718 -1 0.001777 70 7 -0.482802 -0.482802 -1 0.002028 71 1 0.358211 0.358211 -1 0.000000 72 6 -0.250423 -0.502233 22 0.001953 73 1 0.126977 0.195330 23 0.000000 74 1 0.127238 0.195330 23 0.000000 75 1 0.118246 0.195330 23 0.000000 76 6 -0.443370 -0.232009 1 0.003958 77 1 0.116754 0.069137 2 0.000000 78 1 0.137177 0.069137 2 0.000000 79 1 0.135492 0.069137 2 0.000000 80 6 0.634811 0.634811 -1 0.001556 81 8 -0.587105 -0.587105 -1 0.001679 82 7 -0.353185 -0.353185 -1 0.002724 83 1 0.227690 0.227690 -1 0.000000 84 6 0.035528 0.035528 -1 0.009423 85 6 -0.203689 -0.220840 10 0.004125 86 1 0.116923 0.075063 11 0.000000 87 1 0.054353 0.075063 11 0.000000 88 1 0.031911 0.075063 11 0.000000 89 6 -0.203738 -0.220840 10 0.004125 90 1 0.031227 0.075063 11 0.000000 91 1 0.055227 0.075063 11 0.000000 92 1 0.117549 0.075063 11 0.000000 93 6 0.652713 0.652713 -1 0.001514 94 8 -0.553718 -0.553718 -1 0.001777 95 7 -0.482802 -0.482802 -1 0.002028 96 1 0.358211 0.358211 -1 0.000000 97 6 -0.250423 -0.502233 22 0.001953 98 1 0.126977 0.195330 23 0.000000 99 1 0.127238 0.195330 23 0.000000 100 1 0.118246 0.195330 23 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 1.249 The residual sum of squares (chipot) 0.026 The std err of estimate (sqrt(chipot/N)) 0.00507 ESP relative RMS (SQRT(chipot/ssvpot)) 0.14524