A general purpose parallel molecular dynamics simulation program
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Abstract
We present a general purpose parallel molecular dynamics simulation code. The code can handle NVE, NVT, and NPT ensemble molecular dynamics, Langevin dynamics, and dissipative particle dynamics. Long-range interactions are handled by using the smooth particle mesh Ewald method. The implicit solvent model using solvent-accessible surface area was also implemented. Benchmark results using molecular dynamics, Langevin dynamics, and dissipative particle dynamics are given.
Title of program: MM_PAR
Catalogue Id: ADXP_v1_0
Nature of problem
Structural, thermodynamic, and dynamical properties of fluids and solids from microscopic scales to mesoscopic scales.
Versions of this program held in the CPC repository in Mendeley Data
ADXP_v1_0; MM_PAR; 10.1016/j.cpc.2005.12.002
ADXP_v2_0; mm_par2.0; 10.1016/j.cpc.2011.08.023
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
创建时间：
2006-04-01
