https://pypi.org/project/lammps-interface/ lammps-interface的输入文件是cif格式,执行下面的命令行后,可以自动生成lammps所需的带有UFF力场参数的文件: lammps-interface cif_file.cif 默认支持UFF力场参数,此外也可以选择BTW_FF,Dreiding, UFF, UFF4MOF和Dubbeldam力场。 看到这里大家就明白了,该软件其实是针对MOF...
1、安装:pip install lammps-interface 2、构建cif文件,可以下载,或者使用materials studio进行构建,以硬脂酸分子为例,建立好其xsd文件后,进行能量最小化,得到优化好的硬脂酸分子,之后Build——Crystals——Build Crystal...,如下图所示: 打开build crastal对话框: 群选择P1,在更改下晶格常数,尽量把分子包进去。如果...
lammps_interface枚举原子种类和键的种类 LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator)是一种用于原子分子动力学模拟的开源软件程序。该程序具有强大和灵活的功能,可以模拟各种原子和键的种类。在本文中,我们将一步一步地介绍如何使用LAMMPS接口来枚举原子种类和键的种类。 首先,让我们了解一下原子...
Dear developers of CHGNet, We have developed the interface of LAMMPS for CHGNet: https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/src/ML-CHGNET It would be great that it will interest you. Best Regards, Satomichi N...
LAMMPS python interface (https://lammps.sandia.gov/doc/Python_library.html) Optional requirements for phonon band structure preview matplotlib seekpath (https://github.com/giovannipizzi/seekpath) Optional requirements for finite temperature FC calculations ...
lammps_interface枚举原子种类和键的种类-回复 LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator)是一种用于原子分子动力学模拟的开源软件程序。该程序具有强大和灵活的功能,可以模拟各种原子和键的种类。在本文中,我们将一步一步地介绍如何使用LAMMPS接口来枚举原子种类和键的种类。 首先,让我们了解一...
https://github.com/peteboyd/lammps_interfacegithub.com/peteboyd/lammps_interface 这个工具的目的在于给MOF提供自适配的力场,目前采取的是比较简单的UFF形式,但是看其开发进度应该是后续要支持MOFFF的形式的。无论是否要采用这种UFF形式,这个工具首先可以提供很好地由cif结构向lammps data的转换,而且开源code用pyt...
Makefile-aenetlammps README.rst README MPL-2.0 license ænet-LAMMPS Interface If you make use of the aenet-LAMMPS interface, please cite the following reference: M.S. Chen, T. Morawietz, H. Mori, T.E. Markland, N. Artrith, AENET-LAMMPS and AENET-TINKER: Interfaces for Accurate an...
pylammpsmpi.LammpsBase: The most basic interface is theLammpsBase, it implements the same commands like the defaultlammps.lammpsinterface and returns the same datatypes. With this API compatibility to the standard interface, this interface is commonly the easiest way to accelerate a serial LAMMPS ba...
I am trying to setup a lammps simulation adding a NNP for some atoms/elements to a LJ interaction with other elements (using the hybrid/overlay pair style). Unfortunately, I wasn't able to make this work, because the n2p2 lammps interface seems to not support multiple pair styles at the...