Hello, I am wondering if it is possible to output interaction energies/enthalpies during an MD simulation between specific groups of atoms.
The energies are all calculated anyways before the forces are calculated, so I am wondering if there is an option to output those energies to a file? I saw someone on the list who had re-coded gromacs to output these energies, but this resulted in a significant slowdown of the simulation because he made the code perform output in an inner-loop. If this is not an option, is there a clever way to get these numbers out after having run the simulation. Essentially, what I want is to get the enthalpy, between e.g. a PO4 head-group bead and a C1A tail-bead using the Martini FF. Any and all suggestions are welcome! Best regards, Jesper -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
