On 6/18/14, 1:04 AM, AMNINDER SINGH wrote:
Dear People, I am trying to calculate enthalpy of vaporization of methanol. Using energy –nmol on equilibrated methanol, E pot comes -5.005 KJ/mol. Then for EPot (gas) I got 14.405 KJ/mol. Using DHvap = Epot(gas) - Epot (liquid)+RT. My value comes around 11 KJ/mol much less than experimental value 37.43. Any idea where is mistake might be.
It looks like the subtraction you did was incorrect, so your result ends up being about 22 kJ/mol, assuming T = 298 K (RT = 2.478). Is your force field model expected to reproduce the enthalpy of vaporization? Where did you get the parameters?
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA 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 jalem...@outerbanks.umaryland.edu | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- 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.
