[gmx-users] Surface tension for water

[Dan Gil]

What is the error message?
What version of Gromacs are you using?
Can you post the entire .mdp file?


On Tue, Aug 29, 2017 at 9:34 AM, Iman Ahmadabadi <imanahmadabadi75 at gmail.com
> wrote:

> Dear All Users,
>
> I'm calculating the surface tension of the water, my box contains almost
> 5000 water molecule in the middle of that. Through NVT equilibration, I got
> reasonable results for surface tension but when I use NPT for my system,
> the system crashes every time. The pressure coupling options are in the
> following:
>
> pcoupltyp                 = surface-tension
> tau_p        = 0.5  0.5  &  1.0  1.0  &  2.0  2.0  (Crashing with all three
> values)
> ref_p                      = 1440  1.0
> compressibility         = 4.46e-5  0
>
> first ref-p value is 720*2 = 1440. 720 is the surface tension of water in
> 298.15.
>
> Now, I'm going to use semiisotropic for P-coupling:
>
> pcoupltyp       = semiisotropic
> tau_p         = 0.5
> ref_p                      = 1.0  1.0
> compressibility         = 4.46e-5  0
>
> Could I have any recommendation about my problem with surface-tension
> pcoupltyp? Am I right with semiisotropic options?
>
>
> Respectfully,
> Iman Ahmadabadi
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