[gmx-users] Energy calculation of a set of co-ordinates

Gaurav Porwal gauravp at che.iitb.ac.in
Mon Apr 5 11:20:01 CEST 2004

Dear GMX users,

I need to calculate the energy of a molecule for which I've generated set
of conformations (or I've got co-ordinates of all the atoms).
As it is not a protein, I can't use the combination of pdb2gmx, editconf,
grompp and mdrun on it.

Kindly let me know how to calculate the energy? Is "x2top" to be used? if
yes, then how? and what further commands to use?

Thanks in advance.


I can't believe that God put us on this earth to be ordinary.
						       ---- Lou Holtz

                           Gaurav Porwal
		    Senior Undergraduate Student
		  Department of Chemical Engineering
                         IIT Bombay, Powai
                          Mumbai - 400076
                          Ph. - 9820365472

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

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