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 from pullx.xvg and value from pullf.xvg will provide the work . Or, will
it be force ( obtained from pullf.xvg) multiplied by pulling rate multiplied by
time ?
Sanku
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