元动力学
Fortran语言
插件
分子动力学
简单(哲学)
软件
能量(信号处理)
光学(聚焦)
计算机科学
功能(生物学)
统计物理学
计算科学
理论计算机科学
物理
计算化学
程序设计语言
化学
量子力学
光学
哲学
认识论
生物
进化生物学
作者
Massimiliano Bonomi,Davide Branduardi,Giovanni Bussi,Carlo Camilloni,Davide Provasi,Paolo Raiteri,Davide Donadio,Fabrizio Marinelli,Fabio Pietrucci,Ricardo A. Broglia,Michele Parrinello
标识
DOI:10.1016/j.cpc.2009.05.011
摘要
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecular dynamics (MD) codes through a simple patching procedure. This leaves the possibility for the user to exploit many different MD engines depending on the system simulated and on the computational resources available. Free-energy calculations can be performed as a function of many collective variables, with a particular focus on biological problems, and using state-of-the-art methods such as metadynamics, umbrella sampling and Jarzynski-equation based steered MD. The present software, written in ANSI-C language, can be easily interfaced with both Fortran and C/C++ codes.
科研通智能强力驱动
Strongly Powered by AbleSci AI