vmd中绘制辅助线来显示分子与表面的位置关系

liucw

###绘制桥位苯环中心与桥位中心的连线#draw color red
draw color yellow
set bb [atomselect top "type C1 or type C2 or type C3 or type C4 or type C5 or type C6"]
set ben [measure center $bb]
set xw [lindex $ben 0]
set yw [lindex $ben 1]
set zw [lindex $ben 2]
set n1 122
set n2 131
set aa [atomselect top "index $n1 or index $n2"]
set com [measure center $aa]
set xq [lindex $com 0]
set yq [lindex $com 1]
set zq [lindex $com 2]
#draw sphere "$xq $yq $zq" radius 0.5
draw line "$xw $yw $zw" "$xq $yq $zq" width 1 style dashed

###绘制桥位苯环中心与洞位中心的连线

1. draw color red
   
2. #draw color yellow
   
3. set bb [atomselect top "type C1 or type C2 or type C3 or type C4 or type C5 or type C6"]
   
4. set ben [measure center $bb]
   
5. set xw [lindex $ben  0]
   
6. set yw [lindex $ben  1]
   
7. set zw [lindex $ben  2]
   
8. 
   
9. set bb [atomselect top "index 128 or index 131 or index 122"]
   
10. set com [measure center $bb]
    
11. set xq [lindex $com  0]
    
12. set yq [lindex $com  1]
    
13. set zq [lindex $com  2]
    
14. #set xq [lindex [$bb get {x y z}] 0]
    
15. #set yq [lindex [$bb get {x y z}] 1]
    
16. #set zq [lindex [$bb get {x y z}] 2]
    
17. #draw sphere "$xq $yq $zq" radius 0.2
    
18. draw line "$xw $yw $zw" "$xq $yq $zq" width 1

复制代码

效果如下图所示：