Hi, Dan,
Thanks for your response. The interfacial tensions I get from gmx energy
is way larger than the typical surface free energy of solid. So I suspect
the freeze command may have generated some artifacts and I need to find a
better force field.
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Hi Lei,
1. In the Gromacs manual you can find the formula that the software uses to
calculate surface tension. It is just based on a few components of the
pressure tensor, so I imagine you can just use gmx energy (or g_energy
depending on the version of Gromacs you are using).
2. Freezing doesn't
Hi, gmx users,
I have some questions regarding the surface tension calculation in gromacs.
I was running simulations about interface between phase 1 (solid) and phase
2 (liquid). In my production run, the phase 1 molecules are frozen and I
need to calculate the interfacial tension between phase 1
Create another residue that has a missing hydrogen in the -OH group so that
your acid is COO- instead of COOH. Then add this acid along with the
protonated one in different proportions and then add enough hydrogen atoms
to account for the undercoordinated oxygens. That's one way to do it, there
Yes but my acid is in protonated form.
> On 13 Jul 2016, at 17:42, Evan Lowry wrote:
>
> Dr. van der Spoel is correct. If you don't take into account the
> protonation state, your calculation may likely be incorrect. The pH can
> have a notable effect on
Dr. van der Spoel is correct. If you don't take into account the
protonation state, your calculation may likely be incorrect. The pH can
have a notable effect on interfacial/surfactant systems.
Evan L.
Dear Spoel,
I am using the protonated form of cis-pinonic acid which means head group
is COOH.
Dear Spoel,
I am using the protonated form of cis-pinonic acid which means head group is
COOH.
I tried many other surface active molecules but never manage to estimate the
lower surface tension than water.
Is there anyone here that did the MD simulations with surface active molecules
on water
On 07/07/16 17:51, gozde ergin wrote:
Dear Spoel,
Thanks for your respond.
For this simulations I used acids however I got the similar results when I used
alcohol (pK values are lower than acids).
I doubt this error coming from the pH effects.
But how could i get the protonated molecules
Few things to check:
Do you observe that the cis-pinonic acid or alcohol forms a monolayer at
the water-vacuum interface?
If yes, are solvation energies considered in the force filed development
for this organic molecule (that can make the difference) An example of
where we observed
Dear Spoel,
Thanks for your respond.
For this simulations I used acids however I got the similar results when I used
alcohol (pK values are lower than acids).
I doubt this error coming from the pH effects.
But how could i get the protonated molecules configuration?
> On 07 Jul 2016, at 17:11,
On 07/07/16 16:06, gozde ergin wrote:
Dear users,
I simulated three different systems in cubic box and calculated their surface
tension as shown below;
1. Pure water , surface tension = 61.5 mN/m
2. Water with 3M NaCl salt, surface tension = 66.5 mN/m
3.Water surface covered with cis-pinonic
Dear users,
I simulated three different systems in cubic box and calculated their surface
tension as shown below;
1. Pure water , surface tension = 61.5 mN/m
2. Water with 3M NaCl salt, surface tension = 66.5 mN/m
3.Water surface covered with cis-pinonic organic, surface tension = 63.5 mN/m
Actually you can check both density and surface tension values to
understand if it is bulk or interface.
To calculate the surface tension as a function of Z, I can suggest you to
use Gromacs_LP gromacs source code (which you can download from
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