Hi Justin, I have free-energy = no in my .mdp file, but I still see this value in g_energy. It should be absent or always 1 while the values by g_energy are close to 1 but still fluctuating along the trajectory. So, can you explain me how the value is used by gromacs?
Francesco 2012/5/3 Justin A. Lemkul <jalem...@vt.edu> > > > On 5/3/12 10:52 AM, francesco oteri wrote: > >> Dear gromacs users, >> I am using g_energy to extract energies and I noticed that, amon the >> different >> groups, >> there groups like Lamb-Protein,Lamb-Water_and_**ions and other names I >> dont know. >> I am wondering whether exist a guide explaining the differet contribution >> displayed >> by g_energy; >> >> > Most are fairly obvious, others are discussed on gromacs.org. In the > case of "Lamb-" terms, these are the lambda values when the free energy > code is being utilized. > > -Justin > > -- > ==============================**========== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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 gmx-users-requ...@gromacs.org. > Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- Cordiali saluti, Dr.Oteri Francesco
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