From 0838d0cd0d8c7e4be63e362ab44701c59c978f7a Mon Sep 17 00:00:00 2001 From: Justin Lemkul Date: Wed, 30 Mar 2011 13:07:41 -0400 Subject: [PATCH] Updated g_energy help information. --- src/tools/gmx_energy.c | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/src/tools/gmx_energy.c b/src/tools/gmx_energy.c index 3426b63a2d..f78590f9a3 100644 --- a/src/tools/gmx_energy.c +++ b/src/tools/gmx_energy.c @@ -1480,7 +1480,7 @@ int gmx_energy(int argc,char *argv[]) "[TT]g_energy[tt] extracts energy components or distance restraint", "data from an energy file. The user is prompted to interactively", - "select the energy terms she wants.[PAR]", + "select the desired energy terms.[PAR]", "Average, RMSD, and drift are calculated with full precision from the", "simulation (see printed manual). Drift is calculated by performing", @@ -1544,8 +1544,9 @@ int gmx_energy(int argc,char *argv[]) "When a second energy file is specified ([TT]-f2[tt]), a free energy", "difference is calculated dF = -kT ln < e ^ -(EB-EA)/kT >A ,", "where EA and EB are the energies from the first and second energy", - "files, and the average is over the ensemble A. [BB]Note[bb] that", - "the energies must both be calculated from the same trajectory." + "files, and the average is over the ensemble A. The running average", + "of the free energy difference is printed to a file specified by [TT]-ravg[tt].", + "[BB]Note[bb] that the energies must both be calculated from the same trajectory." }; static gmx_bool bSum=FALSE,bFee=FALSE,bPrAll=FALSE,bFluct=FALSE; -- 2.22.0