Fw: Aw: [gmx-users] Enthalpy Confusion

  I appologise with the below, I got entropy and enthalpy confused for a mement.  Funny.   Stephan Gesendet: Dienstag, 11. Juni 2013 um 23:54 Uhr Von: "lloyd riggs" An: "Discussion list for GROMACS users" Betreff: Aw: [gmx-users] Enthalpy Confusion If you only wa

Aw: [gmx-users] Enthalpy Confusion

If you only want the total for the system or a delta for an entire run, indexed group there of, covarience (covar/aneig) does a good job.  I found neither actually fit, but the covarience does, or if you do it by hand using only LJ parmeters for the indexed sets, however I was using proteins, so f