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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Increasing Normal Modes Analysis Accuracy: The SPASIBA Spectroscopic Force Field Introduced into the CHARMM Program
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Increasing Normal Modes Analysis Accuracy: The SPASIBA Spectroscopic Force Field Introduced into the CHARMM Program

机译：提高正常模式分析的准确性：CHARMM程序引入了SPASIBA光谱力场

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摘要

In the present work, the SPASIBA spectroscopic force field has been introduced into the CHARMM program. The SPASIBA force field combines the van der Waals and electrostatic interactions as originally found into CHARMM with Urey-Bradley-Shimanouchi terms for bond stretching, valence angle bending, torsional and improper torsional internal coordinates. SPASIBA has a vibrational spectroscopic origin, and it has largely proven its efficiency in reproducing experimental data such as vibrational wavenumbers, dipole moments, rotational barriers, conformational energy differences, and moments of inertia. The SPASIBA parameters have been included into CHARMM by way of a particular library which directly activates calculations of the specific energetic terms.
机译：在当前的工作中，SPASIBA光谱力场已被引入CHARMM程序。 SPASIBA力场将最初在CHARMM中发现的范德华力和静电相互作用与Urey-Bradley-Shimanouchi术语结合在一起，用于粘结拉伸，价角弯曲，扭转和不当扭转内部坐标。 SPASIBA起源于振动光谱，在很大程度上证明了其在再现实验数据（例如振动波数，偶极矩，旋转势垒，构象能差和惯性矩）方面的效率。 SPASIBA参数已通过特定库包含在CHARMM中，该库直接激活特定高能项的计算。

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