[gmx-users] How to convert C6&C12 from GROMOS54a7 to sigma&epsilon for OPLSAA

[Ming Tang]

Dear Justin,

So happy to see your reply. Thanks for your explanation. The nonbonded parameters were developed under GROMOS.ff. I actually used GROMOS.ff for my simulations, but I found this force field is not suitable for my protein (BMP2), as it unfolded the alpha helix structure which did not happen under OPLSAA.ff. Thus, I want to convert the modified C6&C12 under GROMOS to sigma&epsilon for OPLSAA, and then run my simulations using OPLSAA.

Thanks,
Ming