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

Maik Goette mgoette at mpi-bpc.mpg.de
Thu Mar 3 10:07:27 CET 2005


I think you can.

C6 and C12 are just calculated of sig and eps.
I will soon do FEP with OPLS...I will see if it works.
For the AMBERFF (which also uses sig and eps) it seems to work fine (at 
least the 0-1 FEP. 1-0 is still running .:) )


Maik Goette, Dipl. Biol.
Max Planck Institute for Biophysical Chemistry
Theoretical & computational biophysics department
Am Fassberg 11
37077 Goettingen
Tel.  : ++49 551 201 2310
Fax   : ++49 551 201 2302
Email : mgoette[at]mpi-bpc.mpg.de
WWW   : http://www.mpibpc.gwdg.de/groups/grubmueller/

Alexandre Suman de Araujo wrote:
> 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???

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