Dock Ligands (CDOCKER)
Information
 
Status
Success
 
User
16606
Elapsed Time
00:02:06
Start
09/24/22 17:02:13
Finish
09/24/22 17:04:19
Server Name
AbdusemiAbduweli
DS Version
19.1.0.18287
PP Version
19.1.0.1963
DS Client Version
19.1.0.18287
Server Ports
9944 (9943)
OS Distribution
Windows
OS Version
10.0.22000
Memory Total
23.85 GB
Memory Free
11.20 GB
Summary
Input ligands: 1
Refined poses: 10
Results
Docked Ligands
Parameters
Protocol Settings
Protocol.pr_xml
 
Input Receptor
3GEN.dsv
 
Input Ligands
Molecule-(1).sd
 
Input Site Sphere
-17.0041, 6.71975, -15.0922, 9.73833
Top Hits
10
Pose Cluster Radius
0.1
Random Conformations
10
Dynamics Steps
1000
Dynamics Target Temperature
1000
Include Electrostatic Interactions
True
Orientations to Refine
10
Maximum Bad Orientations
800
Orientation vdW Energy Threshold
300
Simulated Annealing
True
Heating Steps
2000
Heating Target Temperature
700
Cooling Steps
5000
Cooling Target Temperature
300
Advanced
Forcefield
CHARMm
Use Full Potential
False
Ligand Partial Charge Method
Momany-Rone
Final Minimization
Full Potential
Final Minimization Gradient Tolerance
0
Prepare Input Receptor
True
Grid Extension
8.0
Random Number Seed
314159 314159 314159 314159
Parallel Processing
False
Batch Size
25
Server
localhost
Server Processes
2
Preserve Order
True
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