gmx Gromacs带上下wall的xy周期

Posted by XiLock on February 10, 2019

带上、下壁面的xy周期体系

在mdp中将周期部分修改为:

pbc		= xy 		    ; 2-D PBC
nwall		= 2
wall-atomtype	= CG321 CG321
wall-type	= 9-3
wall-density    = 4.6 4.6
wall-ewald-zfac = 3
wall-r-linpot   = 0.01
ewald-geometry  = 3dc

在添加一个带壁面参数的itp,内容为:

[ atomtypes ]
; name      at.num  mass     charge  ptype  sigma      epsilon
CG321	     6      12.011    0.000  A      0.358141    0.023430


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