[gmx-users] output force

[Mark Abraham]

You can get that with cunning use of energy groups and mdrun -rerun, but not mid-simulation.
Mark  

----- Original Message -----
From: Петр Попов <magistrpetrus at gmail.com>
Date: Saturday, October 9, 2010 21:41
Subject: [gmx-users] output force
To: gmx-users at gromacs.org

> Hello dear gmx-users!
> 
> When calculated forces in gromacs to produce pmf, we have the net force in output. For example:
> ...
> #
> # Giving Russians Opium May Alter Current Situation
> #
> @    title "Pull force"
>  @    xaxis  label "Time (ps)"
> @    yaxis  label "Force (kJ/mol/nm)"
> @TYPE xy
> 0.000000                1017490.761270
> 0.002000                -253098.034916
> 0.004000                -43856.400160
>  0.006000                48980.619113
> 0.008000                52103.053067
> 0.010000                33788.090031
> 0.012000                19096.388350
> 0.014000                14094.738810
> 0.016000                14027.621966
>  0.018000                15162.993741
> 0.020000                14136.978177
> ... etc.
> 
> What sould I do to get the net force of protein-solvent interactions or protein-protein interactions or solvent-solvent interactions instead and get output .xvg file in the form like this:
 > 
> time     Force(type1)    Force(type2)    Force(type3)
> 
> t1         f1                   f1                    f1
> t2         f2                   f2                    f2
> t3         f3                   f3                    f3
>  ...        ...                   ...                    ...
> etc.
> 
> Thank you for attention and I hope you will help me!
 > -- 
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