ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces
ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces
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ForceFit：将经典力场拟合到量子力学势能表面的代码
DOI：
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发表时间：
2010
影响因子：
3
通讯作者：
A. Clark
中科院分区：
文献类型：
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作者：
Benjamin Waldher;Jadwiga Kuta;Samuel Chen;N. Henson;A. Clark
ForceFit程序包已开发用于拟合经典力场参数的基础上的力匹配算法的量子力学梯度的配置，跨越势能表面的系统。该程序在UNIX下运行，用C++编写，是一个易于使用的非专有平台，可以将各种各样的功能力场形式与从一系列常见的电子结构代码中获得的量子力学信息进行梯度拟合。拟合过程的所有方面都从图形用户界面运行，从量子力学数据的解析，组装势能面数据库，设置力场和待优化的变量，选择分子力学代码与参考数据进行比较，最后，启动最小二乘最小化算法。此外，代码基于模块化模板代码设计，可以轻松地向程序添加新功能。© 2010 Wiley Periodicals，Inc.《计算化学杂志》，2010年
The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under UNIX and is written in C++, is an easy‐to‐use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field, and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010
影响因子：
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作者：
J. Ponder;D. Case
通讯作者：
J. Ponder;D. Case
影响因子：
5.5
作者：
M. Schnieders;J. Ponder
通讯作者：
M. Schnieders;J. Ponder