Justin Lemkul wrote > Gromacs reports energies in kJ per mole of equivalent systems. If you're > looking for a value like configurational energy, use g_energy -nmol as > needed to divide by the number of molecules in the system. > > -Justin > > > On Mon, Dec 23, 2013 at 8:49 PM, virk <
> virkblitz@ > > wrote: > >> I am trying to simulate mixture of DMSO and water at different mole >> fraction....but this value is for 100% DMSO. >> >> -- >> View this message in context: >> http://gromacs.5086.x6.nabble.com/Potential-energy-calculations-tp5013495p5013499.html >> Sent from the GROMACS Users Forum mailing list archive at Nabble.com. >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to > gmx-users-request@ > . >> > > > > -- > > ========================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > jalemkul@.umaryland > | (410) 706-7441 > > > ========================================== > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send > a mail to > gmx-users-request@ > . Justin Lemkul wrote > Gromacs reports energies in kJ per mole of equivalent systems. If you're > looking for a value like configurational energy, use g_energy -nmol as > needed to divide by the number of molecules in the system. > > -Justin > > > On Mon, Dec 23, 2013 at 8:49 PM, virk < > virkblitz@ > > wrote: > >> I am trying to simulate mixture of DMSO and water at different mole >> fraction....but this value is for 100% DMSO. >> >> -- >> View this message in context: >> http://gromacs.5086.x6.nabble.com/Potential-energy-calculations-tp5013495p5013499.html >> Sent from the GROMACS Users Forum mailing list archive at Nabble.com. >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to > gmx-users-request@ > . >> > > > > -- > > ========================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > jalemkul@.umaryland > | (410) 706-7441 > > > ========================================== > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send > a mail to > gmx-users-request@ > . Justin Lemkul wrote > Gromacs reports energies in kJ per mole of equivalent systems. If you're > looking for a value like configurational energy, use g_energy -nmol as > needed to divide by the number of molecules in the system. > > -Justin > > > On Mon, Dec 23, 2013 at 8:49 PM, virk < > virkblitz@ > > wrote: > >> I am trying to simulate mixture of DMSO and water at different mole >> fraction....but this value is for 100% DMSO. >> >> -- >> View this message in context: >> http://gromacs.5086.x6.nabble.com/Potential-energy-calculations-tp5013495p5013499.html >> Sent from the GROMACS Users Forum mailing list archive at Nabble.com. >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to > gmx-users-request@ > . >> > > > > -- > > ========================================== > > Justin A. Lemkul, Ph.D. > Postdoctoral Fellow > > Department of Pharmaceutical Sciences > School of Pharmacy > Health Sciences Facility II, Room 601 > University of Maryland, Baltimore > 20 Penn St. > Baltimore, MD 21201 > jalemkul@.umaryland > | (410) 706-7441 > > > ========================================== > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send > a mail to > gmx-users-request@ > . -- View this message in context: http://gromacs.5086.x6.nabble.com/Potential-energy-calculations-tp5013495p5013507.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.