[gmx-users] Convert LJ 9-6 to LJ 12-6?

[David van der Spoel]

On 2010-09-15 17.38, Jennifer Williams wrote:
>
> Hi
>
> I want to check some of my gromacs results using another computer
> program which is set up to read in LJ 12-6 parameters only.
>
> I have a set of 9-6 LJ parameters. Can gromacs interconvert LJ-9-6 to
> 12-6? If not can anyone point me in the right direction to a paper, bit
> of code etc.
g_sigeps -h
>
> Changing the source code of the other program to read in LJ 9-6 is
> something I'd rather avoid if there is another solution.
>
>
> Thanks
>
>
>
>
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se