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[求助]
跑NPT出现如下错误，请大神们指点一下，谢谢
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一个含1条高分子的盒子，先NVT,正常，再NPT出现如下错误，请大家看看如何解决，非常感谢啊！！！ DISCOVER Molecular Simulation Program Version: 2010.1 Build: Sep 22 2010 Date: Tue Mar 12 17:38:14 2013 User Name: WINDOWS-IO9TQ04$ Host Name: WINDOWS-IO9TQ04 Host Type: Windows Threads: 1 --------------------------------------------------------------- Checked out license feature: MS_discover_site --------------------------------------------------------------- randomSeed is set to 81094 Line 7:BTCL> autoEcho off --------------------------------------------------------------- Checked out license feature: MS_compass_site --------------------------------------------------------------- INPUT FILES ___________ File Type Name --------- ---- Forcefield D:\ms\MATERI~1.5X6\share\Discover\res/compass.frc Molecular data thelast.mdf Coordinate thelast.car Periodic Boundary Conditions ____________________________ Length (A) Angle (degrees) ---------- --------------- a 20.32590 alpha 90.00000 b 20.32590 beta 90.00000 c 20.32590 gamma 90.00000 MOLECULAR TOPOLOGY __________________ Number of molecules: 1 Number of residues: 1 Number of atoms: 916 (asymmetric unit: 916) Number of atom types: 10 Number of bonds: 915 Number of consolidated angles: 1726 Number of consolidated torsions: 2383 Number of bond_bond_1_3s: 2383 Number of angle-angles: 3198 Number of out-of-planes: 50 FORCEFIELD OPTIONS __________________ Filename : compass.frc Definition name : cff91 Version : 2.8 Last modification date : 3/6/2007 # of automatic parameters : 0 NONBOND ENERGY CUTOFFS ______________________ Cutoff (A) Spline Width (A) Buffer Width (A) vdW 9.50 1.00 0.50 Coulomb 9.50 1.00 0.50 Summation method for vdW : Group based Summation method for Coulomb : Group based Dielectric : 1.00 NOTE: Pressure and energy tail corrections will be added to all subsequent energy evaluations MOLECULAR DYNAMICS __________________ Ensemble : NPT Temperature : 298.00 K Control Method : Andersen, Collision frequency is every 265 steps Pressure : 0.0001 GPa Stress : Sxx = 0.0000 GPa Syy = 0.0000 GPa Szz = 0.0000 GPa : Syz = 0.0000 GPa Sxz = 0.0000 GPa Sxy = 0.0000 GPa Control Method : Berendsen , tau = 0.1443 psec , compressibility = 0.5000 Timestep : 1.00 fs Duration : 100000.00 fs Integration Method : Velocity Verlet Initial Velocities : Random Velocities from Boltzmann distribution Initial Temp. : 298.00 K Error: Energy expression: syntax error in expression "(2.0 * 3.14159) / -1.#IND" Error: Dynamics: Integrator in dynamics failed while executing "expr (2.0 * $pi) / $vol" invoked from within "set energyFactor [expr (2.0 * $pi) / $vol]..." (procedure "fullTailCorrection" line 15) invoked from within "fullTailCorrection 9.50 0" invoked from within "dynamics \ time = 100000.00 \ timestep = 1.00 \ initial_temperature = 298.00 \ ensemble = NPT \ temperature_control_method = ander ..." Total time used by DISCOVER: 6 mins 34.45 secs (394.45 secs) Completion date: Tue Mar 12 17:44:49 2013 Exiting Discover: An ERROR has occurred! |
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