Parallel tempering Monte Carlo in LAMMPS.

Technical Report · Sat Nov 01 04:00:00 EST 2003

DOI:https://doi.org/10.2172/918289· OSTI ID:918289

Rintoul, Mark Daniel; Plimpton, Steven James; Sears, Mark P

We present here the details of the implementation of the parallel tempering Monte Carlo technique into a LAMMPS, a heavily used massively parallel molecular dynamics code at Sandia. This technique allows for many replicas of a system to be run at different simulation temperatures. At various points in the simulation, configurations can be swapped between different temperature environments and then continued. This allows for large regions of energy space to be sampled very quickly, and allows for minimum energy configurations to emerge in very complex systems, such as large biomolecular systems. By including this algorithm into an existing code, we immediately gain all of the previous work that had been put into LAMMPS, and allow this technique to quickly be available to the entire Sandia and international LAMMPS community. Finally, we present an example of this code applied to folding a small protein.

• Research Organization: Sandia National Laboratories
• Sponsoring Organization: USDOE
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 918289
• Report Number(s): SAND2003-4113
• Country of Publication: United States
• Language: English

Related Subjects

97 MATHEMATICS AND COMPUTING
99 GENERAL AND MISCELLANEOUS
ALGORITHMS
COMPUTERIZED SIMULATION
L CODES
MOLECULAR DYNAMICS METHOD
MONTE CARLO METHOD
PARALLEL PROCESSING
TEMPERING