[gmx-users] ener.edr & -[no]aver

2010-08-13 Thread Vitaly Chaban
Also, is anybody aware of what the following option of g_energy performs: -[no]averbool yes Print also the X1,t and sigma1,t, only if only 1 energy is requested If I compare the results of 'g_energy' and 'g_energy -aver', the numbers are the same. Does it mean that g_energy print the av

RE: [gmx-users] ener.edr

2010-08-13 Thread Berk Hess
To be more precise, it writes both the current values and the sum over the steps to let g_energy print exact averages. Berk > Date: Fri, 13 Aug 2010 11:08:24 -0400 > From: chris.ne...@utoronto.ca > To: gmx-users@gromacs.org > Subject: [gmx-users] ener.edr > > The .edr

[gmx-users] ener.edr

2010-08-13 Thread chris . neale
The .edr file contains the instantaneous energies at every nstenergy steps. -- original message -- Hello, Does gromacs write the current values (at some requested step) to ENER.EDR or the averaged ones (at the requested interval)? -- gmx-users mailing listgmx-users@gromacs.org http://list

[gmx-users] ener.edr

2010-08-13 Thread Vitaly Chaban
Hello, Does gromacs write the current values (at some requested step) to ENER.EDR or the averaged ones (at the requested interval)? -- Dr. Vitaly Chaban Associate Researcher Department of Chemistry University of Roshester, Rochester, NY 14642 -- gmx-users mailing listgmx-users@gromacs.org h