DREIDING - A GENERIC FORCE-FIELD FOR MOLECULAR SIMULATIONS
DREIDING - A GENERIC FORCE-FIELD FOR MOLECULAR SIMULATIONS
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DOI：
10.1021/j100389a010
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发表时间：
1990-12-27
影响因子：
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通讯作者：
GODDARD, WA
中科院分区：
文献类型：
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作者：
MAYO, SL;OLAFSON, BD;GODDARD, WA
我们报告了新的通用力场 DREIDING 的参数，我们发现它对于预测有机、生物和主族无机分子的结构和动力学很有用。 DREIDING 的理念是使用基于简单杂化考虑的一般力常数和几何参数，而不是依赖于键、角度或扭转项中涉及的原子的特定组合的单独力常数和几何参数。因此，所有键距都源自原子半径，键、角度和反转各只有一个力常数，扭转势垒只有六个不同的值。为原子的所有可能组合定义了参数，并且可以相当简单地将新原子添加到力场中。本文报告了“非金属”主族元素（C、Si、Ge 和 Sn 行的 B、C、N、O、F 列）加上 H 和一些金属（Na、Ca、Zn、Fe）的参数。 DREIDING 力场的准确性通过与 (i) 76 个准确测定的有机化合物晶体结构（包括 H、C、N、O、F、P、S、Cl 和 Br）、(ii) 多个分子的旋转势垒、以及 (iii) 相对构象能和势垒进行比较来测试。我们发现这些系统取得了出色的结果。
We report the parameters for a new generic force field, DREIDING, that we find useful for predicting structures and dynamics of organic, biological, and main-group inorganic molecules. The philosophy in DREIDING is to use general force constants and geometry parameters based on simple hybridization considerations rather than individual force constants and geometric parameters that depend on the particular combination of atoms involved in the bond, angle, or torsion terms. Thus all bond distances are derived from atomic radii, and there is only one force constant each for bonds, angles, and inversions and only six different values for torsional barriers. Parameters are defined for all possible combinations of atoms and new atoms can be added to the force field rather simply. This paper reports the parameters for the ''nonmetallic'' main-group elements (B, C, N, O, F columns for the C, Si, Ge, and Sn rows) plus H and a few metals (Na, Ca, Zn, Fe). The accuracy of the DREIDING force field is tested by comparing with (i) 76 accurately determined crystal structures of organic compounds involving H, C, N, O, F, P, S, Cl, and Br, (ii) rotational barriers of a number of molecules, and (iii) relative conformational energies and barriers of a number of molecules. We find excellent results for these systems.