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Classes | Namespaces
PeriodicBoxMover.hh File Reference

Mover for running liquid simulation (and related others) More...

#include <protocols/simple_moves/PeriodicBoxMover.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <core/pack/task/PackerTask.fwd.hh>
#include <core/pack/task/TaskFactory.fwd.hh>
#include <core/chemical/ChemicalManager.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/conformation/Conformation.hh>
#include <core/conformation/symmetry/SymmetryInfo.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/io/silent/SilentStruct.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <string>
#include <iosfwd>

Classes

struct  protocols::simple_moves::ThermodynamicData
 structure that stores data during simulation More...
 
class  protocols::simple_moves::PeriodicBoxMover
 

Namespaces

 protocols
 The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
 
 protocols::simple_moves
 

Detailed Description

Mover for running liquid simulation (and related others)

Author
Frank DiMaio & Hahnbeom Park (hahnb.nosp@m.eom@.nosp@m.gmail.nosp@m..com)

implementation of MC liquid simulation in Rosetta. Reference: William Jorgensen et al. "Development and testing of the OPLS all-atom force field on conformational energetics and properties", JACS 118 (1996), 11225-11235. The purpose of the implementation is to run "liquid simulation" to get optimized parameters for LJ, hbond, electrostatic terms in Rosetta. Please refer to the reference to see how this works. Converting output scorefile into thermodynamic data requires additional script. Please e-mail hahnb.nosp@m.eom@.nosp@m.gmail.nosp@m..com to request for analysis script.