[gmx-users] Can I use FEP with OPLS-AA?

[Alexandre Suman de Araujo]

Hi GMXers.

I´m doing some simulations using the opls-aa force field. I want to 
perform FEP calculations on this system but I read in manual that the 
transformation for vdw parameters uses C6 and C12 (gmx FF) but opls vdw 
parameters are sig and eps.
My question is: Can I perform FEP simulations using OPLS-AA since the 
vdw transformation is for C6 and C12 and not for sig and eps?
Did anybody already perform FEP simulations using Gromacs and OPLS???

-- 
Alexandre Suman de Araujo
asaraujo at if.sc.usp.br
UIN: 6194055
IFSC - USP - São Carlos - Brasil