Calculate Molecular Properties
Information
 
Status
Success
 
User
16606
Elapsed Time
00:00:01
Start
09/17/22 18:21:56
Finish
09/17/22 18:21:57
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
12.58 GB
Summary
The following property has been added:
MY_Bayesian
Results
Output Ligands
Parameters
Protocol Settings
Protocol.pr_xml
 
Input Ligands
TestSet_dataset-AI-2.sd
 
Molecular Properties
MY_Bayesian
Semiempirical QM Properties
VAMP Settings
VAMP Settings Task
Energy
Hamiltonian
AM1
Formalism
RHF
VAMP Settings Solvent
None
Use Internal Coordinates
False
Advanced
VAMP Input File
Density Functional QM Properties
DMol3 Settings
DMol3 Settings Task
Energy
Functional
PWC
Add Dispersion Correction
False
Quality
Coarse
DMol3 Settings Solvent
None
Parallel Processing
False
Batch Size
1
Server
localhost
Server Processes
2
Preserve Order
True
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