[gmx-users] Questionable van der waals volumes from g_sas

Hello gmx-users I have been attempting to obtain van der Waal's volumes using the g_sas utility. The command I use to do so is something like g_sas -f hexane.gro -s topol.tpr -probe 0 -tv V_vdw.xvg This seems to give reasonable results for most of my test systems, however when I run the comma

[gmx-users] question regarding g_energy -aver output in gromacs 4.5.4

Dear gmx_users, I have a question regarding the 4.5.4 version of gromacs, and the g_energy program. In the past I had used g_energy with the -aver option, which would give me partial sums along with my instantaneous energy values at each output step. This allowed me to take the difference betw