标题: 求助：GROMOS96 54a7力场mdp参数如何设置 [打印本页] 作者Author: 采采卷耳 时间: 2020-4-7 20:27 标题: 求助：GROMOS96 54a7力场mdp参数如何设置 本人新手，2019.3GPU版本，使用OPLS-AA/L 全原子力场下正常运行的mdp文件，改用54a7力场，出现如下的错误提示，请问是mdp文件参数问题吗。
The GROMOS force fields have been parametrized with a physically incorrect multiple-time-stepping scheme for a twin-range cut-off.
When used with a single-range cut-off (or a correct Trotter multiple-time-stepping scheme), physical properties, such as the density,
might differ from the intended values 作者Author: sobereva 时间: 2020-4-8 06:50
直接无视提示就完了作者Author: 采采卷耳 时间: 2020-4-8 11:32