VMD-L Mailing List

From: Philip Fowler (philip.fowler_at_ucl.ac.uk)
Date: Wed Mar 17 2004 - 03:31:58 CST

> hi,all ,a very common question:
> i'd like to get the average structure from dcd file,
> can anyone post a script for me or recommend a software for
> this ? thanks in advance.

Hi Li,

There is a good Tcl script on the VMD webpage called trajectory_smooth.txt

http://www.ks.uiuc.edu/Research/vmd/script_library/

This contains a proc called avg_position which you can use to compute the
average conformation of e.g. a protein in solution. I have used it and it is
good.

--Phil 

-- 
Philip Fowler, 
PhD Student
Centre for Computational Science,
UCL Chemistry