标题: 求助庚烷+萃取剂分子两相体系力场选择问题 [打印本页] 作者Author: 孙宝刚 时间: 2020-7-27 19:16 标题: 求助庚烷+萃取剂分子两相体系力场选择问题 在一篇文献的补充资料看到“The water and heptane molecules (the principal component in kerosene organic phase) were represented explicitly at the molecular level with the TIP3P and the CHARMM additive and classical Drude force fields in consideration of atomic polarizability, respectively. The corresponding CHARMM atom types and atomic charges of water and heptane are given in Table S1.”这句话的意思为水采用CHARMM力场，庚烷分子采用Drude极化力场的意思吗？
文献利用NAMD对庚烷中萃取剂对水相中Lu3+的萃取进行了经典动力学模拟。请问什么时候应该采用极化力场，Gromac可以使用极化力场吗？