Can you be more specific in the question of what property you want to compute for which molecule or molecules? Linear Interaction energy approaches are not always very efficient for coulomb, and is definitely not exact for the LJ term. So LIE might not be what you want to be doing.
Michael Shirts Assistant Professor Department of Chemical Engineering University of Virginia michael.shi...@virginia.edu (434)-243-1821 On Mon, Nov 9, 2009 at 1:49 PM, <jorge_quint...@ciencias.uis.edu.co> wrote: > I'm interesting to calculate Gibbs energy using g_lie application. > Unfourtunately, I don't know what kind of state equation is the > sub-program using. Can you help me with that. > > > Best regards > > > Jorge R. Quintero > Grupo de Investigación en Fisicoquímica Teórica y Experimental > Universidad Industrial de Santander > Bucaramanga, Santander - Colombia > > -- > gmx-users mailing list gmx-us...@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
