[gmx-users] Energy Calculation

Gaurav Porwal gauravp at che.iitb.ac.in
Fri Jun 25 08:10:49 CEST 2004


When I'm trying to calculate the energy of a predicted structure of an 85
residue protein, i'm getting the following error by pdb2gmx and all the
subsequent commands fail (run via a shell script):

Fatal error: Incomplete ring in HIS68

Is there a way in which I can calculate/minimize this energy. I've tried
using -missing flag in pdb2gmx but that doesn't work. Plz. help.

Thanks in advance.


It's amazing what a man can accomplish when he's not worried about who
will get the credit.

                           Gaurav Porwal
		    Senior Undergraduate Student
		  Department of Chemical Engineering
                         IIT Bombay, Powai
                          Mumbai - 400076
                          Ph. - 9869277620

Alternative Email Id's :-
porwal at iitb.ac.in
porwal82 at rediffmail.com

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