[gmx-users] OPLS AA simulation of beta-lactam system
Jacob.Spooner at ufv.ca
Tue Jan 19 00:10:32 CET 2010
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.
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