[gmx-users] OPLS AA simulation of beta-lactam system

[Jacob Spooner]

Hello,

I am planning to run some free energy of solvation calculations on a drug/enzyme system.  I want to start out with pen-G as my drug.  I have found that OPLS atoms 685-687 describe the beta-lactam portion of my drug, but I see that they are left out of the gromacs ffopls**.itp/atp files.  Is this because there is a problem with implementing these parameters within GROMACS ?  Any help on this topic would be greatly appreciated.

Thanks
Jake Spooner