表面活性剂分子自组装体系中的分子动力学模拟_张鲁格.pptxVIP

表面活性剂分子自组装体系中的分子动力学模拟;;;注册登录; 提交前可搜索一下这个分子存不存在，存在可直接下载pdb itp文件使用，搜索时有原子顺序要求，例如：CHNO CHON;提交注意电荷;先用MS摆出来一层 在某一个方向上加倍利用MS;注意 By default the ATB only generates a complete topology for molecules containing 40 atoms. How can I generate a reliable topology for a larger molecule? By default the ATB only generates a complete topology (based on optimization at the B3LYP/6-31G* level of theory + Hessian) for molecules containing 40 atoms when submitted by an academic user. Molecules up to 50 atoms are optimization at the B3LYP/6-31G* level of theory but no Hessian is generated. The ATB will sti