Hi,
No, I have not tried it for a simpler molecule. I thought initially to do
something like ethane to ethanol which would be appropriate I guess. But
decide to mail to the forum to know if I was missing something obvious. The
protocol is based on my understanding of a few papers from Mobley
Hi,
Sorry for not having time to dig in detail, but does your protocol work for
a simpler molecule?
Mark
On Fri, Aug 10, 2018, 13:33 Abhishek Acharya
wrote:
> Dear Gromacs Users,
>
> I am trying to calculate the relative hydration free energy of Catechol wrt
> Benzene as a way of validating
Dear Gromacs Users,
I am trying to calculate the relative hydration free energy of Catechol wrt
Benzene as a way of validating the parameters of Catechol, which I need for
further free energy calculations. I am using OPLS-AA for these calculations
and the parameters for both Catechol and Benzene
