Restarting Dynamics Lesson, Output File

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	DISCOVER Molecular Simulation Program

		Version:   95.0 Beta
		Date:	   Tue Nov  8 13:53:36 1994
		User Name: marj
		Host Name: iris90
		Host Type: iris


----------------------------------------------------------------
Licensed by BIOSYM Technologies to 
BIOSYM SAN DIEGO
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NLS: License for Discover_Pgm Checked Out

randomSeed is set to 331618
The randomSeed variable would have to be set to the same number if you wanted to repeat a run exactly. 

Line   7:BTCL> begin
Lines from the input file are printed in the output file, so that you have a permanent record of the calculation conditions. 

INPUT FILES
___________

File Type		Name
---------		----

Forcefield		/ax10/bioroot/develop/release950/irix51r4/biosym_lib/cvff.xfrc
Molecular data		cyclo02.mdf
Coordinate		cyclo02.car

Line  10:BTCL> readFile dynamics_restart filename = cyclo01.xdyn
Line  12:BTCL> dynamics \
  time = 1000.0 timestep = 1.0 -boltzmann \
  ensemble = nvt temperature_control_method = velocity_scaling \
  integration_method = Velocity_verlet \
  temperature = 298.0 temperature_window = 10 \
  deviation = 5000

MOLECULAR TOPOLOGY
__________________

Number of molecules:		     1
Number of residues:		     5
Number of atoms:		    61
Number of atom types:		    12
Number of bonds:		    62
Number of angles:		   112
Number of torsions:		   162
Number of out-of-planes:	    13

FORCEFIELD OPTIONS
__________________

Name			  : cvff_nocross_nomorse
# 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

MOLECULAR DYNAMICS
__________________

Ensemble           :       NVT

Temperature        :    298.00 K
Control Method     :   Direct Velocity Scaling, Temp. Window =    10.00 K

Timestep           :      1.00 fs
Duration           :   1000.00 fs
Integration Method : Velocity Verlet

Initial Velocities :   Velocities from Dynamics Restart Data 


Dynamics Summary
________________

			    Initial        Final      Average    Std. Dev. 
			    -------        -----      -------    ---------  

Tot. energy (kcal/mol)      137.286      110.401      123.975        7.624
Pot. energy (kcal/mol)       85.379       57.310       71.617        7.663
Kin. energy (kcal/mol)       51.907       53.091       52.358        0.798
Temperature (K)             295.290      302.024      297.853        4.539

Time used by 1000 steps is 0 hours 0 mins 37.29 secs (0.037 secs per step)

Line  19:BTCL> writeFile coordinate filename = .cor 

Total time used by DISCOVER: 41.25 secs

Completion date: Tue Nov  8 13:55:09 1994
Exiting Discover: status OK.
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