力场(虚构)
极化率
Python(编程语言)
计算机科学
分子
统计物理学
材料科学
物理
量子力学
人工智能
操作系统
作者
Anmol Kumar,Alexander D. MacKerell
标识
DOI:10.1021/acs.jpcb.4c01314
摘要
Developing production quality CHARMM force-field (FF) parameters is a very detailed process involving a variety of calculations, many of which are specific for the molecule of interest. The first version of FFParam was developed as a standalone Python package designed for the optimization of electrostatic and bonded parameters of the CHARMM additive and polarizable Drude FFs by using quantum mechanical (QM) target data. The new version of FFParam has multiple new capabilities for FF parameter optimization and validation, with an emphasis on the ability to use condensed-phase target data in optimization. FFParam-v2 allows optimization of Lennard-Jones (LJ) parameters using potential energy scans of interactions between selected atoms in a molecule and noble gases,
科研通智能强力驱动
Strongly Powered by AbleSci AI