------------------------------------------------------- Amber 9 SANDER 2006 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 9 | Run on 07/17/2009 at 19:49:02 [-O]verwriting output File Assignments: | MDIN: tus1.in | MDOUT: tus1.out | INPCRD: mdw.rst | PARM: tus3x24.top | RESTRT: tus1.rst | REFC: mdw.rst | MDVEL: mdvel | MDEN: mden | MDCRD: tus1.crd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: # Control section &cntrl nmropt=1, Nstlim=50000, dt=0.001, ntx=1, irest=0,ig=2858, ntpr=1, ntwr=1000,ntwx=1000, tempi=298.15, temp0=298.15, ntt=1, tautp=2.0, nscm=0, ntb=2, ntp=1, ntc=2, ntf=2, taup=2.0, es_cutoff=8.0, vdw_cutoff=9.0, ntr=0, ibelly=1, &end &ewald &end &wt type='DUMPFREQ',istep1=1 / &wt type='END' / LISTIN=POUT DISANG=d1.f DUMPAVE=w1.out &end Ibelly residues RES 16 RES 18 RES 20 21 RES 25 37 RES 41 46 RES 58 100 RES 104 RES 107 112 RES 113 155 RES 162 182 RES 185 RES 187 196 RES 199 247 RES 249 250 RES 252 346 RES 349 350 RES 352 354 RES 356 359 RES 361 RES 368 RES 372 374 RES 376 437 RES 439 441 RES 443 532 RES 533 100441 END ibelly more FIND N * * * H * * * C * * * O * * * CG * * * SEARCH RES 197 END Ibelly side FIND CD * * * HA * * * OE1 * * * OE2 * * * HB2 * * * HB3 * * * HG2 * * * HG3 * * * SEARCH RES 197 END END | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | DIRFRC_NOVEC | MPI | FFTW_FFT | FFTLOADBAL_2PROC | MKL | Largest sphere to fit in unit cell has radius = 68.822 | New format PARM file being parsed. | Version = 1.000 Date = 07/11/09 Time = 11:14:30 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 308147 NTYPES = 17 NBONH = 303884 MBONA = 4387 NTHETH = 9465 MTHETA = 5961 NPHIH = 18004 MPHIA = 11086 NHPARM = 0 NPARM = 0 NNB = 446288 NRES = 100441 NBONA = 4387 NTHETA = 5961 NPHIA = 11086 NUMBND = 60 NUMANG = 120 NPTRA = 49 NATYP = 42 NPHB = 1 IFBOX = 1 NMXRS = 44 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 25 25 32 | Direct force subcell size = 5.6623 5.5057 5.5121 BOX TYPE: RECTILINEAR -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 1 Nature and format of input: ntx = 1, irest = 0, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1, ntrx = 1, ntwr = 1000 iwrap = 0, ntwx = 1000, ntwv = 0, ntwe = 0 ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 2, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 es_cutoff = 8.00000, vdw_cutoff = 9.00000 dielc = 1.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 1, ntr = 0 Molecular dynamics: nstlim = 50000, nscm = 99999999, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 Berendsen (weak-coupling) temperature regulation: temp0 = 298.15000, tempi = 298.15000, tautp = 2.00000 Pressure regulation: ntp = 1 pres0 = 1.00000, comp = 44.60000, taup = 2.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00001 NMR refinement options: iscale = 0, noeskp = 1, ipnlty = 1, mxsub = 1 scalm = 100.00000, pencut = 0.10000, tausw = 0.10000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 141.558 Box Y = 137.644 Box Z = 176.386 Alpha = 90.000 Beta = 90.000 Gamma = 90.000 NFFT1 = 144 NFFT2 = 140 NFFT3 = 180 Cutoff= 8.000 Tol =0.100E-04 Ewald Coefficient = 0.34864 Interpolation order = 4 Warning: Although EWALD will work with belly (for equilibration), it is not strictly correct! LOADING THE BELLY ATOMS AS GROUPS ----- READING GROUP 1; TITLE: Ibelly residues GRP 1 RES 16 TO 16 GRP 1 RES 18 TO 18 GRP 1 RES 20 TO 21 GRP 1 RES 25 TO 37 GRP 1 RES 41 TO 46 GRP 1 RES 58 TO 100 GRP 1 RES 104 TO 104 GRP 1 RES 107 TO 112 GRP 1 RES 113 TO 155 GRP 1 RES 162 TO 182 GRP 1 RES 185 TO 185 GRP 1 RES 187 TO 196 GRP 1 RES 199 TO 247 GRP 1 RES 249 TO 250 GRP 1 RES 252 TO 346 GRP 1 RES 349 TO 350 GRP 1 RES 352 TO 354 GRP 1 RES 356 TO 359 GRP 1 RES 361 TO 361 GRP 1 RES 368 TO 368 GRP 1 RES 372 TO 374 GRP 1 RES 376 TO 437 GRP 1 RES 439 TO 441 GRP 1 RES 443 TO 532 GRP 1 RES 533 TO ***** Number of atoms in this group = ***** ----- READING GROUP 2; TITLE: ibelly more ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW GRAPH NAME = N SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = H SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = C SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = O SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = CG SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRP 2 RES 197 TO 197 Number of atoms in this group = 5 ----- READING GROUP 3; TITLE: Ibelly side ALL ATOMS THAT MEET 1 OF THE FOLLOWING SPECIFICATIONS WILL BE INCLUDED IN GROUP BELOW GRAPH NAME = CD SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HA SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = OE1 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = OE2 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HB2 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HB3 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HG2 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRAPH NAME = HG3 SYMBOL = * TREE SYMBOL = * RESIDUE TYPE = * GRP 3 RES 197 TO 197 Number of atoms in this group = 8 ----- END OF GROUP READ ----- -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 200.000 ps Begin reading energy term weight changes/NMR restraints WEIGHT CHANGES: DUMPFREQ 1 0 0.000000 0.000000 0 0 ** No weight changes given ** RESTRAINTS: Requested file redirections: LISTIN = POUT DISANG = d1.f DUMPAVE = w1.out Restraints will be read from file: d1.f Here are comments from the DISANG input file: ****** COM ( -1)-COM ( -1) NSTEP1= 0 NSTEP2= 0 Atom ranges defining first Center of Mass Group: 3026 -> 3026/ 3028 -> 3028/ 6856 -> 6856/ 6858 -> 6858/ 6860 -> 6860/ 6864 -> 6864/ 6867 -> 6867/ Atom ranges defining second Center of Mass Group: 8380 -> 8380/ 8384 -> 8387/ 8389 -> 8391/ 8397 -> 8397/ 8400 -> 8400/ 8403 -> 8403/ 8405 -> 8405/ 8408 -> 8408/ 8410 -> 8414/ 8416 -> 8416/ 8418 -> 8418/ 8420 -> 8420/ 8422 -> 8422/ R1 = 0.000 R2 = 70.240 R3 = 70.240 R4 = 100.000 RK2 = 10.000 RK3 = 10.000 Rcurr: 70.696 Rcurr-(R2+R3)/2: 0.456 MIN(Rcurr-R2,Rcurr-R3): 0.456 Number of restraints read = 1 Done reading weight changes/NMR restraints Number of triangulated 3-point waters found: 99908 Sum of charges from parm topology file = -0.00000039 Forcing neutrality... | Dynamic Memory, Types Used: | Reals 10987914 | Integers 7925871 | Nonbonded Pairs Initial Allocation:11650845 | Running AMBER/MPI version on 8 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8314E-11 at 2.736960 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.47 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.89 |--------------------------------------------------- NSTEP = 0 TIME(PS) = 200.000 TEMP(K) = 444.30 PRESS = -44.9 Etot = 648371.0770 EKtot = 272791.2705 EPtot = 375579.8065 BOND = 1396.3660 ANGLE = 3712.0802 DIHED = 4722.7619 1-4 NB = 1764.1612 1-4 EEL = 26004.6524 VDWAALS = 1481146.6290 EELEC = -1143168.9204 EHBOND = 0.0000 RESTRAINT = 2.0761 EAMBER (non-restraint) = 375577.7304 EKCMT = 88804.2611 VIRIAL = 92132.7240 VOLUME = 3436805.4835 Density = 0.8988 Ewald error estimate: 0.6217E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.076 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 1 TIME(PS) = 200.001 TEMP(K) = 337.41 PRESS = -43.3 Etot = 582743.9393 EKtot = 207164.1328 EPtot = 375579.8065 BOND = 1396.3660 ANGLE = 3712.0802 DIHED = 4722.7619 1-4 NB = 1764.1612 1-4 EEL = 26004.6524 VDWAALS = 1481146.6290 EELEC = -1143168.9204 EHBOND = 0.0000 RESTRAINT = 2.0761 EAMBER (non-restraint) = 375577.7304 EKCMT = 88922.1229 VIRIAL = 92132.7240 VOLUME = 3436805.4835 Density = 0.8988 Ewald error estimate: 0.6217E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.076 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 2 TIME(PS) = 200.002 TEMP(K) = 845.26 PRESS = -43.7 Etot = -296089.0634 EKtot = 518969.7764 EPtot = -815058.8398 BOND = 12977.4275 ANGLE = 7846.6846 DIHED = 4874.2697 1-4 NB = 2216.5925 1-4 EEL = 25970.4162 VDWAALS = 273443.9547 EELEC = -1142390.2653 EHBOND = 0.0000 RESTRAINT = 2.0804 EAMBER (non-restraint) = -815060.9203 EKCMT = 88912.9956 VIRIAL = 92152.8685 VOLUME = 3436802.0908 Density = 0.8988 Ewald error estimate: 0.6218E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.080 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 3 TIME(PS) = 200.003 TEMP(K) = 754.76 PRESS = -40.7 Etot = -329562.1656 EKtot = 463406.5166 EPtot = -792968.6822 BOND = 43808.8666 ANGLE = 13993.3971 DIHED = 5053.9461 1-4 NB = 21085.5634 1-4 EEL = 25970.7658 VDWAALS = 239184.9732 EELEC = -1142068.2794 EHBOND = 0.0000 RESTRAINT = 2.0850 EAMBER (non-restraint) = -792970.7672 EKCMT = 88861.9394 VIRIAL = 91883.3395 VOLUME = 3436798.6680 Density = 0.8988 Ewald error estimate: 0.6225E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.085 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 4 TIME(PS) = 200.004 TEMP(K) = 632.71 PRESS = 21.8 Etot = -342384.4054 EKtot = 388473.6518 EPtot = -730858.0572 BOND = 86429.8992 ANGLE = 21765.0442 DIHED = 5234.8990 1-4 NB = 23789.1948 1-4 EEL = 25984.1945 VDWAALS = 247970.0087 EELEC = -1142033.3877 EHBOND = 0.0000 RESTRAINT = 2.0900 EAMBER (non-restraint) = -730860.1472 EKCMT = 88847.1625 VIRIAL = 87226.4780 VOLUME = 3436795.4708 Density = 0.8988 Ewald error estimate: 0.6231E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.090 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 5 TIME(PS) = 200.005 TEMP(K) = 547.70 PRESS = 579.6 Etot = -346164.1429 EKtot = 336275.2557 EPtot = -682439.3986 BOND = 128566.6414 ANGLE = 26322.2654 DIHED = 5312.2483 1-4 NB = 12087.6214 1-4 EEL = 25994.6145 VDWAALS = 261341.5413 EELEC = -1142066.4267 EHBOND = 0.0000 RESTRAINT = 2.0957 EAMBER (non-restraint) = -682441.4943 EKCMT = 88829.4424 VIRIAL = 45821.3074 VOLUME = 3436797.0680 Density = 0.8988 Ewald error estimate: 0.6236E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.096 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 6 TIME(PS) = 200.006 TEMP(K) = 520.61 PRESS = 369.4 Etot = -347191.0260 EKtot = 319646.1077 EPtot = -666837.1337 BOND = 155606.8768 ANGLE = 27801.9649 DIHED = 5343.9201 1-4 NB = 8964.0905 1-4 EEL = 25995.0439 VDWAALS = 251559.7646 EELEC = -1142110.8987 EHBOND = 0.0000 RESTRAINT = 2.1043 EAMBER (non-restraint) = -666839.2380 EKCMT = 89705.6633 VIRIAL = 62291.4039 VOLUME = 3436841.4113 Density = 0.8988 Ewald error estimate: 0.6233E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.104 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 7 TIME(PS) = 200.007 TEMP(K) = 511.90 PRESS = 334.3 Etot = -349005.8139 EKtot = 314298.7780 EPtot = -663304.5919 BOND = 169171.5185 ANGLE = 27546.2733 DIHED = 5402.3420 1-4 NB = 9603.8388 1-4 EEL = 25925.4551 VDWAALS = 241211.9003 EELEC = -1142168.0325 EHBOND = 0.0000 RESTRAINT = 2.1125 EAMBER (non-restraint) = -663306.7044 EKCMT = 90010.3709 VIRIAL = 65204.8964 VOLUME = 3436869.6488 Density = 0.8988 Ewald error estimate: 0.6246E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.112 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 8 TIME(PS) = 200.008 TEMP(K) = 509.55 PRESS = 136.2 Etot = -352000.0927 EKtot = 312855.7007 EPtot = -664855.7934 BOND = 168601.3966 ANGLE = 25993.8809 DIHED = 5477.8278 1-4 NB = 6919.6399 1-4 EEL = 25903.4213 VDWAALS = 244490.9533 EELEC = -1142245.0342 EHBOND = 0.0000 RESTRAINT = 2.1209 EAMBER (non-restraint) = -664857.9143 EKCMT = 90186.4290 VIRIAL = 80080.2583 VOLUME = 3436895.1919 Density = 0.8988 Ewald error estimate: 0.6253E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.121 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 9 TIME(PS) = 200.009 TEMP(K) = 521.15 PRESS = 75.6 Etot = -341202.5670 EKtot = 319975.2381 EPtot = -661177.8050 BOND = 156051.6839 ANGLE = 23943.5348 DIHED = 5594.8510 1-4 NB = 5949.2715 1-4 EEL = 25894.2862 VDWAALS = 263655.0894 EELEC = -1142268.6508 EHBOND = 0.0000 RESTRAINT = 2.1288 EAMBER (non-restraint) = -661179.9339 EKCMT = 90273.9607 VIRIAL = 84665.5196 VOLUME = 3436905.5531 Density = 0.8988 Ewald error estimate: 0.6252E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.129 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 10 TIME(PS) = 200.010 TEMP(K) = 556.20 PRESS = 172.7 Etot = -356317.6543 EKtot = 341495.5539 EPtot = -697813.2082 BOND = 137200.9368 ANGLE = 22107.1867 DIHED = 5694.7096 1-4 NB = 6054.9730 1-4 EEL = 25915.8845 VDWAALS = 247456.7288 EELEC = -1142245.7643 EHBOND = 0.0000 RESTRAINT = 2.1366 EAMBER (non-restraint) = -697815.3449 EKCMT = 90280.1073 VIRIAL = 77467.6430 VOLUME = 3436911.2690 Density = 0.8988 Ewald error estimate: 0.6250E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.137 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 11 TIME(PS) = 200.011 TEMP(K) = 587.19 PRESS = 61.8 Etot = -359062.8510 EKtot = 360520.0975 EPtot = -719582.9485 BOND = 118448.9669 ANGLE = 20896.4832 DIHED = 5768.0807 1-4 NB = 4641.6376 1-4 EEL = 25973.1400 VDWAALS = 246912.6414 EELEC = -1142226.0432 EHBOND = 0.0000 RESTRAINT = 2.1449 EAMBER (non-restraint) = -719585.0934 EKCMT = 90292.9839 VIRIAL = 85703.4090 VOLUME = 3436924.4254 Density = 0.8988 Ewald error estimate: 0.6250E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.145 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 12 TIME(PS) = 200.012 TEMP(K) = 605.77 PRESS = -123.1 Etot = -127957.8886 EKtot = 371932.3398 EPtot = -499890.2284 BOND = 101483.3776 ANGLE = 19813.0606 DIHED = 5858.4569 1-4 NB = 238623.0829 1-4 EEL = 26062.9450 VDWAALS = 250544.6818 EELEC = -1142277.9858 EHBOND = 0.0000 RESTRAINT = 2.1526 EAMBER (non-restraint) = -499892.3810 EKCMT = 90819.8155 VIRIAL = 99955.3541 VOLUME = 3436929.0890 Density = 0.8988 Ewald error estimate: 0.6250E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.153 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 13 TIME(PS) = 200.013 TEMP(K) = 605.44 PRESS = 121.9 Etot = -363908.1337 EKtot = 371730.1632 EPtot = -735638.2969 BOND = 88166.8036 ANGLE = 19589.5799 DIHED = 5966.7404 1-4 NB = 4401.1791 1-4 EEL = 26138.5130 VDWAALS = 262473.0215 EELEC = -1142376.2933 EHBOND = 0.0000 RESTRAINT = 2.1591 EAMBER (non-restraint) = -735640.4559 EKCMT = 91447.1270 VIRIAL = 82403.9038 VOLUME = 3436919.5770 Density = 0.8988 Ewald error estimate: 0.6244E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.159 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 14 TIME(PS) = 200.014 TEMP(K) = 587.94 PRESS = 103.7 Etot = -346829.0863 EKtot = 360985.5906 EPtot = -707814.6769 BOND = 82236.6611 ANGLE = 20514.1704 DIHED = 6176.0070 1-4 NB = 14084.2803 1-4 EEL = 26184.5861 VDWAALS = 285420.1722 EELEC = -1142432.7201 EHBOND = 0.0000 RESTRAINT = 2.1661 EAMBER (non-restraint) = -707816.8430 EKCMT = 91660.1795 VIRIAL = 83966.3901 VOLUME = 3436928.8404 Density = 0.8988 Ewald error estimate: 0.6236E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.166 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 15 TIME(PS) = 200.015 TEMP(K) = 592.76 PRESS = 61.7 Etot = -321310.8238 EKtot = 363940.8416 EPtot = -685251.6653 BOND = 81384.6564 ANGLE = 21838.7914 DIHED = 6243.0149 1-4 NB = 5421.9612 1-4 EEL = 26093.4640 VDWAALS = 316162.2738 EELEC = -1142397.9992 EHBOND = 0.0000 RESTRAINT = 2.1723 EAMBER (non-restraint) = -685253.8376 EKCMT = 91763.2333 VIRIAL = 87188.0605 VOLUME = 3436936.7101 Density = 0.8988 Ewald error estimate: 0.6238E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.172 Angle = 0.000 Torsion = 0.000 =============================================================================== NSTEP = 16 TIME(PS) = 200.016 TEMP(K) = 633.34 PRESS = 58.7 Etot = -363002.5784 EKtot = 388859.7695 EPtot = -751862.3478 BOND = 78295.4514 ANGLE = 22836.1234 DIHED = 6319.3540 1-4 NB = 8063.5155 1-4 EEL = 25992.5637 VDWAALS = 248883.5467 EELEC = -1142255.0797 EHBOND = 0.0000 RESTRAINT = 2.1772 EAMBER (non-restraint) = -751864.5251 EKCMT = 91898.1969 VIRIAL = 87543.6255 VOLUME = 3436941.3588 Density = 0.8988 Ewald error estimate: 0.6236E-02 ------------------------------------------------------------------------------ NMR restraints: Bond = 2.177 Angle = 0.000 Torsion = 0.000 ===============================================================================