[gmx-users] User defined potential

Mark Abraham Mark.Abraham at anu.edu.au
Mon May 14 08:03:48 CEST 2012

On 14/05/2012 2:24 PM, mohan maruthi sena wrote:
> Hi all,
>            I want to define a potential form and give it as input for 
> which i have seen manual ,thought gromacs table option is fine, i have 
> an example of generating 9-6 potential form , My question is how to 
> generate table.xvg, what is the command to generate table.xvg from 
> code table.c.

There's no general way to generate new tables from within GROMACS. Some 
already exist in the $GMXLIB/share folder. mdrun -debug will write out 
the tables it is using.

Otherwise, working out how to take a suitable spreadsheet you have 
created and export to a text file is often the most straightforward 


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