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

Jennifer Williams Jennifer.Williams at ed.ac.uk
Wed Sep 15 17:38:05 CEST 2010


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.

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.


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