From: flavio seixas (
Date: Tue Jan 07 2014 - 12:40:57 CST

Hi, I am trying to generate a file containing Solvent Acessible Surface Area from each frame of the trajectory. I search in VMD list and user guide and I build the following script, which was sourced after loading pdb and dcd files: #sasa calculation loop set fp [open "SASA-output.dat" w] set nf [molinfo top get numframes] set complex [atomselect top "protein and noh"] set sel [atomselect top "protein and noh"] set sasa [measure sasa 1.40 $complex -restrict] for { set i 0 } { $i < $nf } { incr i } { $sel frame $i puts $fp "$i $sasa" } close $fp However, the output file gives the same value for all frames: 0 21724.5625 1 21724.5625 2 21724.5625 3 21724.5625 ... 1250 21724.5625 I think the calculation for the first frame was repeated to all others. I am not expert in TCL language, so I appreciate very much if an experienced user could tell me what is wrong with the script. Thanks in advance Flavio