VMD-L Mailing List

From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Wed Jan 27 2016 - 03:10:18 CST

If you mean amber coordinate files, the filetype you are looking for is called “rst7“.

 

You can always turn on TCL command logging to get the commands for operations you know how to do using the GUI. (VMD Main->File->Log TCL Commands to console)

 

What you basically need:

 

set files “file1.pdb file2.pdb file3.pdb”

foreach f $files {

               set mid [mol new $f]

               set sel [atomselect $mid all]

               $sel writerst7 $file.rst7

               $sel delete

               mol delete $mid

}

 

Good luck

 

Norman Geist

 

Von: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] Im Auftrag von Akshay Bhatnagar
Gesendet: Mittwoch, 27. Januar 2016 05:40
An: vmd-l_at_ks.uiuc.edu
Betreff: vmd-l: tcl command to write amber format files

 

Hello

 

Is there a command in TCL through which i can convert pdb files to amber format through console as i want to do it for multiple files

With Regards

Akshay Bhatnagar

PhD Student

BITS Pilani Hyderabad Campus