Students in my simulation class are performing MD simulations using Forcite.
One of my students got the following error message?
Does anyone have a suggestion what happened here?
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Forcite
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Task : Solvation Free Energy
Version : 7.0
Build date : Nov 12 2013
Host : S117450
Threads : Parallel 8
Operating system : Windows
Task started : Mon Jun 09 14:49:13 2014
---- Solvation free energy parameters ----
Coupling parameter start : 0.000
Coupling parameter end : 1.000
Coupling parameter steps : 20
Equilibration steps : 5000
Production steps : 10000
Interaction to scale : All
Free energy method : Acceptance ratio
Convergence tolerance : 1.000e-004 kcal/mol
---- Dynamics parameters ----
Ensemble : NPT
Temperature : 298.00 K
Control method : Berendsen
Decay constant : 0.1000000 ps
Pressure : 0.0001 GPa
Control method : Berendsen
Decay constant : 0.1000000 ps
Timestep : 1.00 fs
Initial velocities : Random
Random number seed : 1402318155
---- Energy parameters ----
Forcefield : COMPASSII (Version 1.0)
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
Long range correction : YES
Buffer width : 0.5 A
---- Solvation free energy results ----
Ideal free energy : -0.869 kcal/mol
Solvation free energy : -0.869 kcal/mol
While opening C:\PROGRA~3\Accelrys\MATERI~1\7.0\GATEWA~2\root_default\dsd\jobs\7KNHE\AC%20met%20solute%20construct_Files\Documents\Status.txt - Failed to open file
Task terminated : Mon Jun 09 19:32:53 2014
Total CPU time used by Forcite: 4:25:48 hours (15948.3s)
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Regards,
Frank
