标题: 关于gmx bar 指令报错 [打印本页] 作者Author: one.piece 时间: 2020-12-8 13:03 标题: 关于gmx bar 指令报错 我用的是自由能计算教程里的热力学积分的方法算自由能，但是用gmx bar 的时候遇见致命错误报错：There is no path between the states X & Y below that is covered by foreignlambdas:
cannot proceed with BAR.
Use thermodynamic integration of dH/dl by calculating the averages of dH/dl
with g_analyze and integrating them.
Alternatively, use the -extp option if (and only if) the Hamiltonian
depends linearly on lambda, which is NOT normally the case.