VMD-L Mailing List

From: PANAGIOTA KYRIAKOU (kyria008_at_gmail.com)
Date: Thu Aug 08 2013 - 14:56:39 CDT

Hello,

I have a trajectory file of 5000 frames and I want to calculate the charge
distribution for each frame, using the APBS program inside vmd.
But I do not want to do it manually.
I want to write a tcl or python script that will produce a pqr file and run
ABPS for each frame.
Is it possible to use the APBS plugin through a script, and if so how?

Thank you in advance,
Giota

Panagiota Kyriakou

Graduate Student

Dept. of Chemical Engineering and Materials Science

University of Minnesota