Minimization
Information
 
Status
Success
 
User
16606
Elapsed Time
00:00:04
Start
09/24/22 10:40:19
Finish
09/24/22 10:40:23
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
12.50 GB
Summary
Spherical Cutoff method is used for electrostatics.
Name Forcefield Initial Potential Energy (kcal/mol) Potential Energy (kcal/mol) Van der Waals Energy (kcal/mol) Electrostatic Energy (kcal/mol) Initial RMS Gradient (kcal/(mol x A), Final RMS Gradient (kcal/(mol x A) Minimization Criteria
3GEN_ligand 3GEN_ligand-CHARMm 36.25290 0.97763 4.00237 -40.90006 24.83471 0.08795 CONJUG> Minimization exiting with gradient tolerance ( 0.1000000) satisfied.
Results
CHARMm Log File
Minimized Molecule
Parameters
Protocol Settings
Protocol.pr_xml
 
Input Typed Molecule
3GEN_ligand.dsv
Minimization
Algorithm
Smart Minimizer
Max Steps
2000
RMS Gradient
0.1
Energy Change
0.0
Save Results Frequency
0
Implicit Solvent Model
None
Dielectric Constant
1
Implicit Solvent Dielectric Constant
80
Generalized Born Lambda Constant
Minimum Hydrogen Radius
0.8
Use Non-polar Surface Area
True
Non-polar Surface Constant
0.92
Non-polar Surface Coefficient
0.00542
Salt Concentration
0.0
Input Atomic Radii
van der Waals radii
Use Molecular Surface
True
Nonbond List Radius
14.0
Nonbond Higher Cutoff Distance
12.0
Nonbond Lower Cutoff Distance
10.0
Electrostatics
Automatic
Kappa
0.34
Order
4
Advanced
Minimization Constraints
Apply SHAKE Constraint
False
Number of Processors
1
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