Hi Dan
Thanks a lot. I haven't tried a simulation in vacuum yet. I'll give it a
try.
Deepak
On Mon, Aug 14, 2017 at 9:05 PM, Dan Gil wrote:
> Hi Deepak,
>
> I'd like to share a reference with you. http://www.tandfonline.
> com/doi/abs/10.1080/00268970600893060
>
> If you could take a look at r
Hi Deepak,
I'd like to share a reference with you. http://www.tandfonline.
com/doi/abs/10.1080/00268970600893060
If you could take a look at results (14) versus (15), and results (28)
versus (29)... You see that when only the potential energy is considered,
the mass doesn't contribute to the free
Hi
To study the efect of particle mass on excess chemical potential i did test
particle insertion (tpi) in SPC/E water. I created a lennard jones
particle with very small LJ parameters so that the probability of gettining
it inside the cavity increases.
In one case I kept mass of tpi particle eq
Thank you Andre and Dan.
I'll read more about.
Deepak
On Fri, Aug 11, 2017 at 7:35 PM, Dan Gil wrote:
> Hi Deepak,
>
> I am battling the same problem too. I am doing free energy calculation for
> heptane -> perfluoro-heptane in water. Also SPC/E water, Gromacs 5.1.
>
> Like Andre said, there i
Hi Deepak,
I am battling the same problem too. I am doing free energy calculation for
heptane -> perfluoro-heptane in water. Also SPC/E water, Gromacs 5.1.
Like Andre said, there is expected to be a free energy change when you
change the mass of a particle. But if you do the same transformation f
Deepak,
I never did a mass perturbation myself, but I would expect some free energy
change, since the translational partition function depends on the mass of
the molecules.
Also, having the same kinetic energy is not meaningful at all, the correct
quantity you should always use in statistical mec
Dear Gmx Users
I am trying to find out free energy of transforming one neutral LI to one
CL in aqueous solution.
Water model is SPC/E. Gromacs version: 5.1.2
I am doing something like this
Insert 1 Li olecule in water. (Li parameters were taken from Kasper P.
Jensen and William L. Jorgensen 20