输入文件: 计算结束后,使用phonopy --fc vaspru.xml得到Force constants文件,然后执行phonop -p --factor=521.471 band.conf和phonopy-bandplot --gnuplot > phononband.dat得到最后的声子色散关系。
Calculating force constants... Traceback (most recent call last): File "/usr/local/bin/phonopy", line 773, in <module> phonon.produce_force_constants(calculate_full_force_constants=False) File "/usr/local/lib/python2.7/dist-packages/phonopy/__init__.py", line 231, in produce_force_consta...
Attention is drawn to the often-neglected alternative sets of force constants which may reproduce equally well data which in number and precision are otherwise adequate to define all the parameters of the general force field. An empirical survey of (2 脳 2) vibrational problems illustrate some of...
Apex Developer Guide Release Notes Getting Started with Apex Writing Apex Data Types and Variables Data Types Primitive Data Types Collections Lists Sets Maps Parameterized Typing Enums Variables Constants Expressions and Operators Assignment Statements Rules of Conversion Control Flow Statements Classes, ...
A method has been elaborated, based on the Cotton-Kraihanzel force field, which enables the calculation of the C-O stretching force constants of metal carbonyl types having two different sets of CO ligands. The entire region of mathematically allowed results is simply obtained and represented ...
It is therefore possible to calculate the internal force constants of each local unit from small molecules and these are then used to calculate the potential of large molecules such as porphyrins. A series of alkanes, ethene, some homo- and heterocyclic aromatic compounds and porphyrins were ...
Martínez E (2012) Partition of symmetric powers of G -sets into orbits: application to the enumeration of force constants. J Math Chem 50:1727–1735. : 10.1007/s10910-012-0002-1Martinez E (2012) Partition of symmetric powers of G-sets into orbits: application to the enumeration of force...
MOLECULAR force constantsContraction of striated muscle is regulated by a dual mechanism involving both thin, actin-containing filament and thick, myosin-containing filament. Thin filament is activated by Cabinding to troponin, leading to tropomyosin displacement that exposes actin sites for interaction ...
展开 关键词: SKELETAL muscle MOLECULAR motor proteins FIBERS MYOSIN SOLEUS muscle STRIATED muscle MOLECULAR force constants DOI: 10.1038/s42003-022-04184-0 收藏 引用 批量引用 报错 分享 全部来源 求助全文 Nature Springer EBSCO Semantic Scholar NCBI 相似文献Regulation...
molecular force constantsmolecular vibration calculationsorganic compounds/ vibrational transition momentsforce fieldsgaussian basis setsmolecular force fieldsdipole expansionsmethyl fluoridecarbonyl fluorideA comparison has been made between the predictions of molecular force fields and dipole expansions of methyl ...