VMD-L Mailing List

From: Nuno Sousa Cerqueira (nscerqueira_at_gmail.com)
Date: Thu Jul 10 2014 - 08:56:02 CDT

Thank you Maxim, I was actually looking for something like this.

Regards,

Nuno
_______________

Nuno M. F. Sousa A. Cerqueira
Chemistry Department
Faculty of Sciences
University of Porto
Rua do Campo Alegre, s/n
4169-007 Porto
Portugal
Tel: +351 220402501
Fax: +351 220 402 009 
email: nscerque_at_fc.up.pt
website: http://www.fc.up.pt/pessoas/nscerque

Ligado 10 Jul 2014 at 14:53:30, Maxim Belkin (mbelkin_at_ks.uiuc.edu) escreveu:

Hi Nuno,

If you already have energies, then store them in a tcl list and use VMD's "draw text" command to print text on top of trajectory. You may also create a proc that is called every time frame changes when you play your movie.

Related links:
http://www.ks.uiuc.edu/Research/vmd/current/ug/node128.html
http://www.ks.uiuc.edu/Training/Tutorials/vmd-ref/imgmv/tutorial-html/node3.html

Maxim
On Jul 10, 2014, at 7:24 AM, Nuno Sousa Cerqueira <nscerqueira_at_gmail.com> wrote:

Hello.

I have a series of PDB structures that I have joined in order to create a  trajectory. 
I would like to see the animation of those PDB structure in VMD and at the same time observe the changes in energy of each structure.
One way of doing this is to store the energies of each PDB as a comment on the trajectory file. So each PDB will have a line with a comment containing its energy.
My question is: Is there any way that while VMD is playing the PDB animation I can retrieve the stored energies  ( such as a variable=?
Does anyone has a idea of doing this ?

Regards,

Nuno

_______________

Nuno M. F. Sousa A. Cerqueira
Chemistry Department
Faculty of Sciences
University of Porto
Rua do Campo Alegre, s/n
4169-007 Porto
Portugal
Tel: +351 220402501
Fax: +351 220 402 009 
email: nscerque_at_fc.up.pt
website: http://www.fc.up.pt/pessoas/nscerque