[gmx-users] How to calculate work

Sanku M msanku65 at yahoo.com
Sat Nov 5 01:46:18 CET 2011

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 ?

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