[gmx-users] binding energy

[Justin Lemkul]

On Thu, Dec 26, 2019 at 9:59 PM Bratin Kumar Das <
177cy500.bratin at nitk.edu.in> wrote:

> It's Helmholtz free energy
>

Incorrect. The umbrella sampling simulations in the tutorial are performed
under an NPT ensemble. Helmholtz free energy is from an NVT ensemble, as
stated below.

-Justin


> On Wed 25 Dec, 2019, 12:57 AM Souparno Adhikary, <souparnoa91 at gmail.com>
> wrote:
>
> > Correct me if I'm wrong. I presume you are running an NPT simulation, so
> > the volume doesn't need to be constant, which is a requirement for
> > Helmholtz's. On contrary, Gibb's FE gives an idea of thermodynamic
> > potential (work done?).
> >
> > Again, correct me if I'm wrong.
> >
> > মঙ্গল, ২৪ ডিসেম্বর, ২০১৯ ৭:৫৮ PM তারিখে Negar Parvizi <
> > negar.parvizi at yahoo.com> লিখেছেন:
> >
> > > Dear all,I am using umbrella sampling tutorial (Justin tutorial). I
> just
> > > wondering the binding energy is Gibbs free energy or Helmholtz free
> > > energy?and how can I find the difference between these two free
> energies?
> > > Thanks,Negar
> > > --
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-- 

==========================================

Justin A. Lemkul, Ph.D.

Assistant Professor

Office: 301 Fralin Hall
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Virginia Tech Department of Biochemistry
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