Hi all I am trying to calculate heat of vaporization of tri-ethyl phosphate (tep). I took 500 tep molecules for MD simulation. After energy minimization and NVT I performed NPT simulation for 10ns with usual PBC, dispersion correction etc. >From the final results using g_energy -nmol 500 I got the potential energy of -155.406kj/mol. The density of the liquid tep was 1085.8kg/m3 which is very close to the earlier MD reported data. Then I took one single tep molecule in a box and perform the calculation without using pbc and all cut-off to zero. The potential energy I got was -692.13kj/mol.
Now as per defintion of HVap= U(gas)- U(liquid) +RT I am getting the value of Hvap of tep as: -534.25kj/mol whereas the reported value is 77.69kj/mol. what is wrong I am unable to find out. Any help to sort out this mistake will be highly appreciated. warm regards APJ -- 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.
