(1) 链接:http://www.aeontechnology.com/index.php
Direct Force Field(DFF), TEAMFF
网站上提及DFF力场,这个力场可能不太被推广所以之前没有听说过。这个工具应该是使用TEAMFF程序通过拟合QM或实验数据来拟合参数。
但是貌似不是开源的,没有用过,所以有没有人用过这个工具?好不好用?
DOI 10.1002/jcc.21523, 文献里说该程序已经整合到DL_POLY, Amber, and LAMMPS这三个MD模拟软件中;
源程序下载:https://aclark.chem.wsu.edu/software-downloads/
准备下载试一下,也有没有人用过这个工具呢?HOW? 作者Author: puzhongji 时间: 2020-6-2 18:07
(1) FitFF:optimize force field parameters in the Amber framework.
reference:
Amber compatible parameterization procedure for peptide-like compounds: application to
1,4- and 1,5-substituted triazole-based peptidomimetics
Antoine Marion,1 Jerzy Góra,2,3 Oliver Kracker,2 Tanja Fröhr,2 Rafał Latajka,3
Norbert Sewald,2,* and Iris Antes1,*
J. Chem. Inf. Model, 2017,....
(2) playmolecule系列工具之:Parameterize is a fast and accurate force field (FF) parameterization tool based on neural network potentials (NNPs), which are trained to predict QM energies.
(3) Hess2ff; Hess2ff is a script using Seminario method to calculate bonding force constant through diagonalization of hessian matrices obtained from Gaussian frequency calculation output. This script create amber format forcefield parameters file directly which can be used later in leap module of amber as an input file.
(4) Amber中的CartHess2FC.py program,It is designed to get the force constant from Hessian Matrix based on Seminario method.