[gmx-users] How to calculate work

Hi, I am performing steered MD simulation using gromacs.  I was wondering how one can get the time profile of the irreversible work from the gromacs pull-code out put . From constant pulling-rate SMD, we get time profile of force pullf.xvg and pullx.xvg. I wonder does multiplying the the value

Re: [gmx-users] How to calculate work

Hi Sanku, I was using the pullf.xvg and multiplying it with pulling rate and time. f*v*dt = W and getting the total work for each SMD simulation. I'm not sure if this is the best/correct way to do it. But from original Jarzynski's article (PRL (2007) 78(14), 2690-2693) this is what I deduced. I