标题: 审稿意见求助 [打印本页] 作者Author: teller3531 时间: 2016-12-6 11:03 标题: 审稿意见求助 老师们好，请教各位老师几个问题，我有片小文章审稿人提了几点问题，不是很懂还望各位老师能帮忙解决下。文章主要算的共轭分子自聚机理实验用了NCI方法，但是由于初始堆积方式比较多，我就先用packmol产生了初始结构，然后跑了下MD，现在审稿人的问题是 I.3 The idea of using MD simulations to obtain dimer configurations for subsequent optimization is a decent one. However, many crucial details on the procedure are missing. For example, all the MD simulation details (force-field, time step ...). If only a single dimer configuration was eventually taken for the analysis what was the point of MD sampling? 这个问题除了补充具体细节，还要怎么回答，我使用packmol和MD就是想得到堆积能量最低的结构，然后再用orca计算，也不知道这样的想法对不对。还有一个问题是为了考察溶剂效应，我使用了screening model (COSMO)，但是审稿人说 Simulation in two implicit solvent environments with very close (and low!) polarities such as toluene and n-Heptane cannot reproduce the experimental solubility. Explicit all atom MD (perhaps, even with a polarizable force-field) could be of use here. One would naively expect that toluene should compete for the stacking interactions in contrast to n-Heptane. 这个我用的量化计算审稿人说simulation，还有就是量化的隐形溶剂模型是不是本身就有缺陷，如果有这个问题有该如何回答