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

Justin Lemkul jalemkul at vt.edu
Sat Aug 19 03:06:05 CEST 2017

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

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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