Hi all, I want to calculate enthalpy between 2 energy group (I wanted to calculate interaction energy, however I understood that it is challenging. I will appreciate if someone proves me wrong). I achieved it by performing MD simulation (energy minimization, NVT, NPT production run). I made different energy group and rerun the production run and extract LJ and coulombic (both short and 14) interaction between them. I got enthalpy by adding the above terms. Now my doubts are:
1) Am I doing anything wrong or in appropriate? 2) Production run is as mentioned in tutorial by Justine A Lemkule. I want to know which ensemble it is (NVT, NPT or NVE) and what is the optimum ensemble to calculate enthalpy (or energy ). 3) Is the enthalpy between one molecule and rest of the system calculated by above method, if correct, is enthalpy difference between the molecule in isolation and in the given environment? Kindly help me understand the above. Thanks a lot "A society with free knowledge is better than a society with free food" -- Tushar Ranjan Moharana B. Tech, NIT Warangal Ph D Student, CCMB -- 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.