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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.
lambda vector [X]: init-lambda-state=4 (mass-lambda) l=0 (coul-lambda) l=0
(vdw-lambda) l=0.2 (bonded-lambda) l=0 (restraint-lambda) l=0
lambda vector [Y]: init-lambda-state=6 (mass-lambda) l=0 (coul-lambda) l=0
(vdw-lambda) l=0.3 (bonded-lambda) l=0 (restraint-lambda) l=0
附件是我的自由能mdp参数设置。
我想问一下这报错反应了什么问题。谢谢大家!
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