[gmx-users] Problems in Decoupling LJ Potential

[Live King]

Hi everyone,

I am interested in Decoupling and obtaining individual LJ potential terms.
I am doing thermodynamic integration with a charged peptide in a bilayer. I
use martini force field with GROMACS 4.5.5. So, If I want to obtain c12
term of LJ, I put c6=0 in martini itp file but whenever I am doing that I
am getting a warning/note in minimizations :-



*Stepsize too small, or no change in energy.Converged to machine
precision,but not to the requested precision Fmax < 200*


If I continue further, my simulations crashes in equilibration. Any
suggestions  would be greatly appreciated.




Thanks,
Vikas