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

Jacob Spooner 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.

Jake Spooner

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