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

David van der Spoel spoel at xray.bmc.uu.se
Mon Apr 5 11:58:01 CEST 2004

On Mon, 5 Apr 2004, Gaurav Porwal wrote:

>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.
check chapter 5 in the manual. x2top may or may not work.

>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
>                              INDIA   
>                          Ph. - 9820365472
>Alternative Email Id's :-
>porwal at iitb.ac.in
>porwal82 at yahoo.com
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David van der Spoel, PhD, Assist. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel

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