Dear all,
I would like to create a periodical box containing one six-chain cross linked polymer. However, it happens a error when I run the construction task. And the error is in the end of the following txt:
Module : Amorphous Cell
Version : 2016
Build date : Nov 26 2015
Host : cnode0005
Operating system : linux
Task started : Tue Dec 27 14:12:36 2016
Random number seed : 38879877
---- Amorphous Cell calculation ----
Task : Construction
Density : 1.100 g/cc
Number of frames : 1
Optimize geometry : no
Loading steps : 1000
Check ring spearing : yes
Check close contacts : yes
vdW radius scale factor : 0.250
Check energies : yes
Bias temperature : 298.000 K
Look ahead : 1
Framework charge : 0.000 e per cell
| Component | Charge | Loading |
| | | |
|________________________________________________
| 3MBA_polyVPHEMA-1 | -3.844e-006 | 1 |
---- Construction task parameters ----
Ramp density : yes
Initial density : 0.600
---- Energy parameters ----
Forcefield : COMPASSII (Version 1.2)
Charges : Forcefield assigned
Electrostatic terms:
Summation method : Ewald
Accuracy : 0.001 kcal/mol
Buffer width : 0.5 A
van der Waals terms:
Summation method : Atom based
Truncation method : Cubic spline
Cutoff distance : 12.5 A
Spline width : 1 A
Buffer width : 0.5 A
---- Configurational Bias Monte Carlo method parameters ----
| Component | Head bias | Torsion | Torsion |
| | steps | twisters | bias steps |
|______________________________________________________________
| 3MBA_polyVPHEMA-1 | 10 | 0 | |
Task terminated : Tue Dec 27 14:14:08 2016
Total CPU time used : 1:31 minutes
ERROR: This document has no URL
Termination status : Error
Could someone solve this problem? Thanks.
I would like to create a periodical box containing one six-chain cross linked polymer. However, it happens a error when I run the construction task. And the error is in the end of the following txt:
Module : Amorphous Cell
Version : 2016
Build date : Nov 26 2015
Host : cnode0005
Operating system : linux
Task started : Tue Dec 27 14:12:36 2016
Random number seed : 38879877
---- Amorphous Cell calculation ----
Task : Construction
Density : 1.100 g/cc
Number of frames : 1
Optimize geometry : no
Loading steps : 1000
Check ring spearing : yes
Check close contacts : yes
vdW radius scale factor : 0.250
Check energies : yes
Bias temperature : 298.000 K
Look ahead : 1
Framework charge : 0.000 e per cell
| Component | Charge | Loading |
| | | |
|________________________________________________
| 3MBA_polyVPHEMA-1 | -3.844e-006 | 1 |
---- Construction task parameters ----
Ramp density : yes
Initial density : 0.600
---- Energy parameters ----
Forcefield : COMPASSII (Version 1.2)
Charges : Forcefield assigned
Electrostatic terms:
Summation method : Ewald
Accuracy : 0.001 kcal/mol
Buffer width : 0.5 A
van der Waals terms:
Summation method : Atom based
Truncation method : Cubic spline
Cutoff distance : 12.5 A
Spline width : 1 A
Buffer width : 0.5 A
---- Configurational Bias Monte Carlo method parameters ----
| Component | Head bias | Torsion | Torsion |
| | steps | twisters | bias steps |
|______________________________________________________________
| 3MBA_polyVPHEMA-1 | 10 | 0 | |
Task terminated : Tue Dec 27 14:14:08 2016
Total CPU time used : 1:31 minutes
ERROR: This document has no URL
Termination status : Error
Could someone solve this problem? Thanks.
