Dear Friends,
I am running MD Simulation on an Amorphous Cell.
Whenever I run, it starts but at the end of the dynamics (the progress bar is on 100%) it fails.
And I receive the following message....
I don't know how to change this energy deviation which is set 5000.00
THE MESSAGE IS.......
DISCOVER Molecular Simulation Program
Version: 2008.1
Build: Mar 27 2008
Date: Mon May 16 17:01:58 2011
User Name: USER-PC\\\$
Host Name: user-PC
Host Type: Windows
Threads: 1
---------------------------------------------------------------
Checked out license feature: MS_discover_site
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randomSeed is set to 554519
Line 7:BTCL> autoEcho off
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Checked out license feature: MS_compass_site
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INPUT FILES
___________
File Type Name
--------- ----
Forcefield C:\\PROGRA~1\\Accelrys\\MATERI~1.3\\etc\\Gateway\\..\\..\\share\\Discover\\res/compass.frc
Molecular data AMCell_01.mdf
Coordinate AMCell_01.car
Periodic Boundary Conditions
____________________________
Length (A) Angle (degrees)
---------- ---------------
a 19.96160 alpha 90.00000
b 19.96160 beta 90.00000
c 19.96160 gamma 90.00000
MOLECULAR TOPOLOGY
__________________
Number of molecules: 51
Number of residues: 51
Number of atoms: 1071 (asymmetric unit: 1071)
Number of atom types: 6
Number of bonds: 1024
Number of consolidated angles: 1928
Number of consolidated torsions: 2442
Number of bond_bond_1_3s: 2442
Number of angle-angles: 3780
Number of out-of-planes: 24
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 8.50 1.00 0.50
Coulomb -- -- --
NONBOND ENERGY CMM PARAMETERS
_____________________________
Number of Cells Update Width (A)
Coulomb 1 1.00
Summation method for vdW : Atom based
Summation method for Coulomb : Cell multipole
Dielectric : 1.00
NOTE: Pressure and energy tail corrections will be added to all subsequent energy evaluations
Dynamics: Warning: Stress (pressure) calculation not performed since the nonbond method used does not calculate the Virial (cell derivatives)
MOLECULAR DYNAMICS
__________________
Ensemble : NVT
Temperature : 373.00 K
Control Method : Direct Velocity Scaling, Temp. Window = 10.00 K
Timestep : 1.00 fs
Duration : 5000.00 fs
Integration Method : Velocity Verlet
Initial Velocities : Random Velocities from Boltzmann distribution
Initial Temp. : 373.00 K
Dynamics Summary
________________
Initial Final Average Std. Dev.
------- ----- ------- ---------
Tot. energy (kcal/mol) 323.989 1544.544 1523.766 42.630
Pot. energy (kcal/mol) -865.119 362.687 334.935 43.101
Kin. energy (kcal/mol) 1189.108 1181.857 1188.831 14.446
Temperature (K) 373.000 370.726 372.913 4.532
Pressure (GPa) 0.000000 0.000000 0.000000 0.000000
Volume (A^3) 7954.008 7954.008 7954.008 0.000
Density (gm/cm^3) 1.0003 1.0003 1.0003 0.0000
Time used by 5000 steps is 0 hours 5 mins 3.56 secs (0.061 secs per step)
MOLECULAR DYNAMICS
__________________
Ensemble : NVT
Temperature : 373.00 K
Control Method : Andersen, Collision frequency is every 294 steps
Timestep : 4.00 fs
Duration : 4000.00 fs
Integration Method : Velocity Verlet
Initial Velocities : Velocities from Dynamics Restart Data
Error: Dynamics: Energy difference between successive steps in dynamics is greater than the user defined variable DEVIATION, 5000.000
while executing
"dynamics \\
time = 4000.00 \\
timestep = 4.00 \\
initial_temperature = 373.00 \\
ensemble = NVT \\
temperature_control_method = anderse ..."
Total time used by DISCOVER: 5 mins 4.31 secs (304.31 secs)
Completion date: Mon May 16 17:07:03 2011
Exiting Discover: An ERROR has occurred!
Please Help
Anant
