ChIN简介页:ProtoMol (分子动力学并行计算软件)
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ProtoMol (分子动力学并行计算软件)


【作者】 LCLS Group at the University of Notre Dame

【语言版本】 English

【操作系统】 SunOS 5.8, IRIX 6.5, Linux 2.4, AIX 5.1

【收费情况】  免费

【用途】 PROTOMOL is an object-oriented component based framework for molecular dynamics simulations. The framework supports the CHARMM 19 and 28a2 force fields and is able to process PDB, PSF, XYZ and DCD trajectory files. It is designed for high flexibility, easy extendibility and maintenance, and high performance demands, including parallelization. The technique of multiple time-stepping has been used to improve long-term efficiency, and the use of fast electrostatic force evaluation algorithms like plain Ewald, Particle Mesh Ewald, and Multigrid summation further improves performance. Longer time steps are possible using MOLLY, Langevin Molly and Hybrid Monte Carlo, Nose-Hoover, and Langevin integrators. In addition, PROTOMOL has been designed to interact with VMD, a visualization engine developed by the University of Illinois that is used for displaying large biomolecular systems in three dimensions. PROTOMOL is free distributed software, and the source code is in cluded.

  VMD (分子可视化软件)

Summary by 王小伟 on 2003-08-05

Last updated by 李晓霞 on 2003-08-22

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