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点(目视判断或根据已有的研究文献)的三维坐标。
2、启动 HOLE 程序
PATH=$PATH:/home/ls/hole2/exe(自己的路径)
hole < hole.inp > hole.txt
Hole.inp 文件内容:
! This is an example of how to run hole
! example input file run on Arseniev's gramicidin structure
! note everything preceeded by a "!" is a comment and will be ignored by HOLE
!
! This example run by line:
! hole < example.inp > example.out &
!
! first cards which must be quoted
! note that HOLE is case insensitive (except file names)
coord XXXX.pdb ! Co-ordinates in pdb format
radius /home/ls/hole2/rad/simple.rad ! Use simple AMBER vdw radii
! n.b. can use ~ in hole
cvect 0 0 159.3 ! channel runs approx up Z axis 注*输入 Z 轴坐标
cpoint 147.8 188.6 159.3 ! a point in pore *格点文件的 xyz 坐标
!
! now optional cards
sample 0.25 ! distance between planes
pltout example.qpt ! quanta plot file output
sphpdb example.sph ! pdb format output of hole sphere centre
! (for use in sphqpt program)
endrad 5. ! to avoid having enormous ends
molqpt stick.qpt ! qpt file of the molecule
! (stick plot in one colour)