[gmx-users] umbrella sampling
qwang at mail.uh.edu
Fri May 28 22:16:07 CEST 2010
I am using Gromacs 4.0.5 for umbrella sampling. I know that I can use g_wham to calculate the free energy along the constrained distance. Is there a command in Gromacs 4.0.5 that can calculates the average of any other obserble (for example, potential energy) along the constrained distance? Thanks a lot.
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