| 修订版 | ed43d61b22c72787179e1504594a32512a4bad2f (tree) |
|---|---|
| 时间 | 2007-12-11 03:44:55 |
| 作者 | iselllo |
| Commiter | iselllo |
I simply made more explicit the syntax to calculate the radius of
gyration in Espresso (by adding 0 1 $n_part), but the returned value is
exactly the same as before.
TCL-codes/test.tcl (diff)| @@ -1,7 +1,7 @@ | ||
| 1 | 1 | set n_part 3000; #set density 0.00002 |
| 2 | 2 | #set box_l [expr pow($n_part/$density,1./3.)] |
| 3 | 3 | |
| 4 | -set box_l 1000. | |
| 4 | +set box_l 10. | |
| 5 | 5 | set volume [expr pow($box_l,3.)] |
| 6 | 6 | |
| 7 | 7 | set density [expr $n_part/$volume ] |
| @@ -171,7 +171,7 @@ | ||
| 171 | 171 | |
| 172 | 172 | |
| 173 | 173 | #Now I calculate the radius of gyration |
| 174 | - set rg [lindex [analyze rg] 0] | |
| 174 | + set rg [lindex [analyze rg 0 1 $n_part] 0] | |
| 175 | 175 | puts $obs3 "[setmd time] $rg" |
| 176 | 176 | |
| 177 | 177 | puts $obs4 "[setmd time] [part 0 print pos]" |
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