[gmx-users] User defined potential
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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