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/chemical/ChemicalManager.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <numeric/xyzVector.hh>
#include <string>
#include <core/io/silent/silent.fwd.hh>

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.