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Bias potentials for hyperdynamics simulations

机译:高动力学模拟的偏向势

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We describe our studies of two methods for generating bias potentials for use in hyperdynamis simulations. In the first method, first reported by Steiner, eet al, the bias potential is the additional energy needed to keep the total potential energy above a fixed level. Tis potential exerts a negligible computational load and is very easy to code. The second technique involves computing the iterative hessian-based bias otential as usual, but including in those calculations only the atoms in a small "active region" that surrounds the area in which a state transition is expected to occur. This "subspace hyperdynamics" method is less costly than full HD. The extra computational effort required for HD scales as the size of the active region(s), instead of with the size of the entire simulation domain.
机译:我们描述了我们在生成用于高动态仿真的偏置电位的两种方法方面的研究。在第一种方法中(首先由Steiner等人报道),偏置电势是将总势能保持在固定水平之上所需的额外能量。该电位施加的计算量可忽略不计,并且非常易于编码。第二种技术涉及照常计算迭代的基于粗麻布的偏压,但是在那些计算中仅包括围绕状态发生区域的小“有效区域”中的原子。这种“子空间超动力学”方法的成本低于全高清。 HD所需的额外计算工作量取决于活动区域的大小,而不是整个模拟域的大小。

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