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

[Justin Lemkul]

On 8/18/17 9:03 PM, Ming Tang wrote:
> 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.
> 

You shouldn't.  It's not a valid approach.  If you want to use OPLS-AA, then you 
need parameters for everything that were self-consistently developed for OPLS-AA.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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