----------------------------------------------- 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 = 1046 center X Y Z 1 -0.2680053E+01 -0.1001211E+01 0.5999691E-01 2 -0.2744113E+01 -0.3031432E+01 0.3312293E+00 3 -0.3694214E+01 -0.1159536E+00 0.1608894E+01 4 -0.3609936E+01 -0.5094588E+00 -0.1689334E+01 5 0.0000000E+00 0.0000000E+00 0.0000000E+00 6 0.6291502E+00 0.1686010E+01 -0.1374657E+01 7 0.1643289E+01 -0.1172539E+01 0.1600124E+01 8 0.8970869E+00 -0.2383882E+01 0.2831308E+01 9 0.4122751E+01 -0.1403764E+00 0.2285677E+01 10 0.5322689E+01 -0.2005296E+01 0.4160445E+01 11 0.4201866E+01 -0.2111958E+01 0.5877416E+01 12 0.5466735E+01 -0.3882176E+01 0.3349794E+01 13 0.7200251E+01 -0.1370545E+01 0.4664086E+01 14 0.3882183E+01 0.2474192E+01 0.3506194E+01 15 0.5719103E+01 0.3159660E+01 0.4075436E+01 16 0.3070888E+01 0.3819240E+01 0.2201718E+01 17 0.2677112E+01 0.2341363E+01 0.5162629E+01 18 0.5919359E+01 0.0000000E+00 0.0000000E+00 19 0.7641982E+01 0.1476626E+01 0.0000000E+00 20 0.5609472E+01 -0.1758725E+01 -0.1819986E+01 21 0.3954093E+01 -0.2635537E+01 -0.1897413E+01 22 0.7111077E+01 -0.1661929E+01 -0.4104128E+01 23 0.6613979E+01 -0.5620045E-01 -0.5277563E+01 24 0.9088514E+01 -0.1523280E+01 -0.3620348E+01 25 0.6804744E+01 -0.3385162E+01 -0.5162835E+01 Reading esp"s for molecule 2 total number of atoms = 25 total number of esp points = 1041 center X Y Z 1 0.9449476E+01 0.4836474E+01 -0.5999691E-01 2 0.1081941E+02 0.3336748E+01 -0.3312293E+00 3 0.9643325E+01 0.6168625E+01 -0.1608894E+01 4 0.9835438E+01 0.5815012E+01 0.1689334E+01 5 0.6763080E+01 0.3852410E+01 0.0000000E+00 6 0.5188125E+01 0.4723028E+01 0.1374657E+01 7 0.6278543E+01 0.1892699E+01 -0.1600124E+01 8 0.7633446E+01 0.1458644E+01 -0.2831308E+01 9 0.3724298E+01 0.1062682E+01 -0.2285677E+01 10 0.4026980E+01 -0.1134172E+01 -0.4160445E+01 11 0.4947365E+01 -0.4857030E+00 -0.5877416E+01 12 0.5139115E+01 -0.2652913E+01 -0.3349794E+01 13 0.2188361E+01 -0.1874191E+01 -0.4664086E+01 14 0.2205346E+01 0.3204321E+01 -0.3506194E+01 15 0.3645754E+00 0.2529258E+01 -0.4075436E+01 16 0.1945930E+01 0.4753534E+01 -0.2201718E+01 17 0.3206725E+01 0.3887750E+01 -0.5162629E+01 18 0.2268888E+01 0.0000000E+00 0.0000000E+00 19 0.0000000E+00 0.0000000E+00 0.0000000E+00 20 0.3648770E+01 -0.1133609E+01 0.1819986E+01 21 0.5476237E+01 -0.7219698E+00 0.1897413E+01 22 0.2445702E+01 -0.2037383E+01 0.4104128E+01 23 0.1778085E+01 -0.4947378E+00 0.5277563E+01 24 0.8541259E+00 -0.3219063E+01 0.3620348E+01 25 0.3799787E+01 -0.3146358E+01 0.5162835E+01 Reading esp"s for molecule 3 total number of atoms = 25 total number of esp points = 1048 center X Y Z 1 -0.2891458E+01 0.1759046E+01 -0.2962336E+01 2 -0.2842683E+01 0.3520391E+01 -0.4008640E+01 3 -0.3614360E+01 0.2953717E+00 -0.4205861E+01 4 -0.4154342E+01 0.1938309E+01 -0.1368708E+01 5 -0.3034427E+00 0.9900010E+00 -0.2013942E+01 6 0.0000000E+00 0.0000000E+00 0.0000000E+00 7 0.1650472E+01 0.1529862E+01 -0.3603409E+01 8 0.1190724E+01 0.2132658E+01 -0.5325401E+01 9 0.4184173E+01 0.4340606E+00 -0.3353098E+01 10 0.5776289E+01 0.1483722E+01 -0.5543054E+01 11 0.5010127E+01 0.8631947E+00 -0.7344040E+01 12 0.5816684E+01 0.3532661E+01 -0.5514876E+01 13 0.7696244E+01 0.7951457E+00 -0.5396653E+01 14 0.4106303E+01 -0.2457439E+01 -0.3482158E+01 15 0.5997522E+01 -0.3220074E+01 -0.3382844E+01 16 0.3020289E+01 -0.3230328E+01 -0.1935472E+01 17 0.3246631E+01 -0.3034520E+01 -0.5254600E+01 18 0.5502878E+01 0.1276344E+01 -0.8988349E+00 19 0.7149359E+01 0.0000000E+00 0.0000000E+00 20 0.4900475E+01 0.3585173E+01 0.0000000E+00 21 0.3287500E+01 0.4342428E+01 -0.5830523E+00 22 0.5931383E+01 0.4452720E+01 0.2380354E+01 23 0.5171126E+01 0.3404281E+01 0.3969443E+01 24 0.7960015E+01 0.4233470E+01 0.2370525E+01 25 0.5477802E+01 0.6434402E+01 0.2607145E+01 Reading esp"s for molecule 4 total number of atoms = 25 total number of esp points = 1043 center X Y Z 1 -0.2593532E+01 0.7571166E+01 0.2962336E+01 2 -0.4059706E+01 0.6593898E+01 0.4008640E+01 3 -0.1737745E+01 0.8961332E+01 0.4205861E+01 4 -0.3416466E+01 0.8545738E+01 0.1368708E+01 5 -0.5668214E+00 0.5787435E+01 0.2013942E+01 6 0.4330836E+00 0.6056449E+01 0.0000000E+00 7 0.1412192E-01 0.3845339E+01 0.3603409E+01 8 -0.7408255E+00 0.3914490E+01 0.5325401E+01 9 0.2288776E+01 0.2281251E+01 0.3353098E+01 10 0.2245599E+01 0.3747459E+00 0.5543054E+01 11 0.2364142E+01 0.1353524E+01 0.7344040E+01 12 0.5313418E+00 -0.7482446E+00 0.5514876E+01 13 0.3849145E+01 -0.8858109E+00 0.5396653E+01 14 0.4696880E+01 0.3883710E+01 0.3482158E+01 15 0.6347892E+01 0.2686850E+01 0.3382844E+01 16 0.4774527E+01 0.5214408E+01 0.1935472E+01 17 0.4728926E+01 0.4918617E+01 0.5254600E+01 18 0.2275990E+01 0.7165576E+00 0.8988349E+00 19 0.4232132E+01 0.0000000E+00 0.0000000E+00 20 0.0000000E+00 0.0000000E+00 0.0000000E+00 21 -0.1498602E+01 0.9640097E+00 0.5830523E+00 22 -0.1871188E+00 -0.1334313E+01 -0.2380354E+01 23 0.2970593E+00 -0.1331539E+00 -0.3969443E+01 24 0.1076596E+01 -0.2936328E+01 -0.2370525E+01 25 -0.2106889E+01 -0.2003104E+01 -0.2607145E+01 Initial ssvpot = 2.207 Number of unique UNfrozen centers= 6 Non-linear optimization requested. qchnge = 0.3296408092E-01 qchnge = 0.1861086706E-02 qchnge = 0.4738072960E-03 qchnge = 0.1516045204E-03 qchnge = 0.5029182901E-04 qchnge = 0.1684772324E-04 qchnge = 0.5662133769E-05 qchnge = 0.1904994522E-05 qchnge = 0.6411666963E-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 -0.283829 -0.157736 0 0.005355 2 1 0.062919 0.046113 0 0.000000 3 1 0.096263 0.046113 2 0.000000 4 1 0.094630 0.046113 2 0.000000 5 6 0.676892 0.676892 -1 0.001461 6 8 -0.562781 -0.562781 -1 0.001749 7 7 -0.598838 -0.598838 -1 0.001647 8 1 0.329991 0.329991 -1 0.000000 9 6 0.092348 0.092348 -1 0.007347 10 6 -0.215092 -0.181961 0 0.004816 11 1 0.084921 0.065477 0 0.000000 12 1 0.025436 0.065477 11 0.000000 13 1 0.102953 0.065477 11 0.000000 14 6 -0.168822 -0.181961 10 0.004816 15 1 0.053123 0.065477 11 0.000000 16 1 0.085968 0.065477 11 0.000000 17 1 0.050283 0.065477 11 0.000000 18 6 0.685841 0.685841 -1 0.001443 19 8 -0.570759 -0.570759 -1 0.001726 20 7 -0.482237 -0.482237 -1 0.002030 21 1 0.296592 0.296592 -1 0.000000 22 6 -0.106548 -0.286978 0 0.003291 23 1 0.087804 0.136797 0 0.000000 24 1 0.085373 0.136797 23 0.000000 25 1 0.077572 0.136797 23 0.000000 26 6 -0.283829 -0.157736 1 0.005355 27 1 0.062919 0.046113 2 0.000000 28 1 0.096263 0.046113 2 0.000000 29 1 0.094630 0.046113 2 0.000000 30 6 0.676892 0.676892 -1 0.001461 31 8 -0.562781 -0.562781 -1 0.001749 32 7 -0.598838 -0.598838 -1 0.001647 33 1 0.329991 0.329991 -1 0.000000 34 6 0.092348 0.092348 -1 0.007347 35 6 -0.215092 -0.181961 10 0.004816 36 1 0.084921 0.065477 11 0.000000 37 1 0.025436 0.065477 11 0.000000 38 1 0.102953 0.065477 11 0.000000 39 6 -0.168822 -0.181961 10 0.004816 40 1 0.053123 0.065477 11 0.000000 41 1 0.085968 0.065477 11 0.000000 42 1 0.050283 0.065477 11 0.000000 43 6 0.685841 0.685841 -1 0.001443 44 8 -0.570759 -0.570759 -1 0.001726 45 7 -0.482237 -0.482237 -1 0.002030 46 1 0.296592 0.296592 -1 0.000000 47 6 -0.106548 -0.286978 22 0.003291 48 1 0.087804 0.136797 23 0.000000 49 1 0.085373 0.136797 23 0.000000 50 1 0.077572 0.136797 23 0.000000 51 6 -0.283829 -0.157736 1 0.005355 52 1 0.062919 0.046113 2 0.000000 53 1 0.096263 0.046113 2 0.000000 54 1 0.094630 0.046113 2 0.000000 55 6 0.676892 0.676892 -1 0.001461 56 8 -0.562781 -0.562781 -1 0.001749 57 7 -0.598838 -0.598838 -1 0.001647 58 1 0.329991 0.329991 -1 0.000000 59 6 0.092348 0.092348 -1 0.007347 60 6 -0.215092 -0.181961 10 0.004816 61 1 0.084921 0.065477 11 0.000000 62 1 0.025436 0.065477 11 0.000000 63 1 0.102953 0.065477 11 0.000000 64 6 -0.168822 -0.181961 10 0.004816 65 1 0.053123 0.065477 11 0.000000 66 1 0.085968 0.065477 11 0.000000 67 1 0.050283 0.065477 11 0.000000 68 6 0.685841 0.685841 -1 0.001443 69 8 -0.570759 -0.570759 -1 0.001726 70 7 -0.482237 -0.482237 -1 0.002030 71 1 0.296592 0.296592 -1 0.000000 72 6 -0.106548 -0.286978 22 0.003291 73 1 0.087804 0.136797 23 0.000000 74 1 0.085373 0.136797 23 0.000000 75 1 0.077572 0.136797 23 0.000000 76 6 -0.283829 -0.157736 1 0.005355 77 1 0.062919 0.046113 2 0.000000 78 1 0.096263 0.046113 2 0.000000 79 1 0.094630 0.046113 2 0.000000 80 6 0.676892 0.676892 -1 0.001461 81 8 -0.562781 -0.562781 -1 0.001749 82 7 -0.598838 -0.598838 -1 0.001647 83 1 0.329991 0.329991 -1 0.000000 84 6 0.092348 0.092348 -1 0.007347 85 6 -0.215092 -0.181961 10 0.004816 86 1 0.084921 0.065477 11 0.000000 87 1 0.025436 0.065477 11 0.000000 88 1 0.102953 0.065477 11 0.000000 89 6 -0.168822 -0.181961 10 0.004816 90 1 0.053123 0.065477 11 0.000000 91 1 0.085968 0.065477 11 0.000000 92 1 0.050283 0.065477 11 0.000000 93 6 0.685841 0.685841 -1 0.001443 94 8 -0.570759 -0.570759 -1 0.001726 95 7 -0.482237 -0.482237 -1 0.002030 96 1 0.296592 0.296592 -1 0.000000 97 6 -0.106548 -0.286978 22 0.003291 98 1 0.087804 0.136797 23 0.000000 99 1 0.085373 0.136797 23 0.000000 100 1 0.077572 0.136797 23 0.000000 Sum over the calculated charges: 0.000 Statistics of the fitting: The initial sum of squares (ssvpot) 2.207 The residual sum of squares (chipot) 0.032 The std err of estimate (sqrt(chipot/N)) 0.00551 ESP relative RMS (SQRT(chipot/ssvpot)) 0.11976