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Manuscript Title: An Improved TIGER2 Implementation for NAMD Suitable for the BlueGene/Q Architecture
Authors: Aaron H. Brown, Tiffany R. Walsh
Program title: TIGER2-NAMD
Catalogue identifier: AEWC_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 192(2015)278
Programming language: Tcl 8.5.
Computer: x86 Clusters, BlueGene/Q, Workstations.
Operating system: Linux, IBM Compute Node Kernel.
Has the code been vectorised or parallelized?: Yes. MPI Parallelism.
Keywords: Molecular Dynamics, Replica-Exchange Molecular Dynamics, NAMD, TIGER2 method, Tool Command Language, BlueGene/Q.
PACS: 87.14.ef, 87.15.ap, 87.15.ak.
Classification: 3.

External routines: NAMD 2.9 (http://www.ks.uiuc.edu/Research/namd/)

Nature of problem:
Replica Exchange Molecular Dynamics

Solution method:
Each replica runs through multiple cycles of heating and cooling with exchanges between them being attempted.

Running time:
Typically 30mins, up to an hour