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
procedure.
Mark
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