From: Nicholus Bhattacharjee (nicholusbhattacharjee_at_gmail.com)
Date: Mon Nov 14 2016 - 13:10:13 CST
Hello all,
I am trying to calculate dihedraql from the trajectory. For dihedral angle
between atoms A, B, C anf D we can calculate dihedral in folloowing ways
**************************************************************************
set filename [open filename w]
set nf [molinfo top get numframes]
set A [[atomselect top "description of A"] get index]
set B [[atomselect top "description of B"] get index]
set C [[atomselect top "description of C"] get index]
set D [[atomselect top "description of D"] get index]
set DIHED [list [lindex $A] [lindex $B] [lindex $C] [lindex $D]]
for { set i 1 } { $i < $nf } { incr i } {
puts $filename [measure dihed $DIHED frame $i]
}
close $filename
quit
**************************************************************************
*OR*
**************************************************************************
set filename [open filename w]
set nf [molinfo top get numframes]
for { set i 1 } { $i < $nf } { incr i } {
puts $filename [measure dihed {index A; index B ; index C; index D} frame
$i]
}
close $filename
quit
**************************************************************************
Now
I want to calculate dihedral angle for atoms A, B, (center of C and D) and
E.
Can anyone kindly help me with the TCL script.
Thank you in advance
Regards
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