[gmx-users] could not understand force.xvg file

biki bikramjit_101 at yahoo.com
Mon Jan 21 14:27:09 CET 2013

Hi ,

I am doing a simulation of 32 spce water molecules using Gromacs-4.5.5 version. I need to calculate the force on each hydrogen atom of each water molecule due to all other atoms on rest 31 water molecules. I have generated the force.xvg file and I know that it will print the x,y and z component of force on each hydrogen as a function of time. But when I opened it in vi editor, it was not legible at all. I have attached a snapshot of force.xvg file here.

Can any one please explain how this force.xvg file is arranged? 

Is there any way to write these forces   in a format mentioned below by using gromacs utility

time step

x-component of force on Hydrogen1         y-component of force on Hydrogen1        z-component of force on Hydrogen1
x-component of force on Hydrogen2         y-component of force on Hydrogen2        z-component of force on Hydrogen2    
so on....

Best regards

force.png (320K) <http://gromacs.5086.n6.nabble.com/attachment/5004746/0/force.png>

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