Description
Refines docked protein poses from ZDOCK using CHARMm energy minimization. Uses CHARMm to energy optimize a set of docked protein poses generated by the ZDOCK rigid-body docking method. The molecules must be typed with a supported forcefield.
Information
Name Refine Docked Proteins (RDOCK)
Status Error
User qxb1
System localhost (Windows32)
Start Time 2009-06-24 21:33:03
Finish Time 2009-06-24 21:34:46
Execution Time 00:01:43
Error Messages
RDock.inp does not exist in C:/Program Files/SciTegic/web/jobs/qxb1/{clp9E6EC-4F4E-4704-9C88-240E779BCB33}/Intermediate
RDock.inp does not exist in C:/Program Files/SciTegic/web/jobs/qxb1/{clp9E6EC-4F4E-4704-9C88-240E779BCB33}/Intermediate
RDock.inp does not exist in C:/Program Files/SciTegic/web/jobs/qxb1/{clp9E6EC-4F4E-4704-9C88-240E779BCB33}/Intermediate
RDock.inp does not exist in C:/Program Files/SciTegic/web/jobs/qxb1/{clp9E6EC-4F4E-4704-9C88-240E779BCB33}/Intermediate
RDock.inp does not exist in C:/Program Files/SciTegic/web/jobs/qxb1/{clp9E6EC-4F4E-4704-9C88-240E779BCB33}/Intermediate
Input Files
Input Poses poses.txt
Input Typed Ligand Protein antigen001.msv
Input Typed Receptor Protein antibody000.msv
Refine Docked Proteins (RDOCK) Protocol Protocol.pr_xml
poses.msv poses.msv
Output Files
Refine Docked Proteins (RDOCK) Log Output.log
Parameters
Input Typed Receptor Protein ../Input/antibody000.msv
Input Typed Ligand Protein ../Input/antigen001.msv
Input Poses ../Input/poses.txt
Dielectric Constant 4.0
Beta 0.9
Parallel Processing False
Parallel Processing Batch Size 2
Parallel Processing Server localhost
Parallel Processing Server Processes 2
Parallel Processing Preserve Order True
