Dear all, I'm interested in calculating the Gibbs free energy of some systems. I have several questions in this regard:
1- The g_energy command gives some values in kJ/mol for total energy and enthalpy. Does the reported total energy include entropy effects? (The calculated total energy and enthalpy were not equal for the systems I had simulated.) Is the unit really kJ/mol? 2- Is it possible to perform md simulation as usual (like in the drug-enzyme tutorial) and run the g_bar command to get the dG results? 3- How can I get the md_$LAMBDA.mdp file? Or which lines should be added to the common md.mdp files? Best regards, Sarah Keshavarz -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
