[gmx-users] Re: forward and reverse free energy not consistant (Li Qiang) (Diana Lousa)

Li Qiang liqiang at bii.a-star.edu.sg
Tue Jun 17 04:49:14 CEST 2008

Thanks for advice. I will test it.


ggroenh wrote:
> To rule out a sampling problem you can perform the simulations with 
> everything else frozen or position restraints. Both backwards and 
> forwards, and you can do it very fast, as there is nothing to 
> equilibrate. If there is still a discrepancy between the two paths, 
> you should suspect a problem with your topology, with the bonded 
> interactions for instance.
> Gerrit
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