Re: [gmx-users] Negative pressure in an interface NVT simulation

Thanks a lot David. The paper you mentioned was very helpful. I have figured out the reason of me getting negative pressure in interface simulations. This might be helpful to other researchers. I was using dispersion correction DispCorr = EnerPres in my mdp file. When this term is on for

Re: [gmx-users] Negative pressure in an interface NVT simulation

On 27/09/16 16:02, Surya Prakash Tiwari wrote: Hello again, Can someone take my question. You don't need to fully answer my question. If you could just show me the direction, that would be more than enough. This is as it should be. Your system has a surface tension as you see that you can

Re: [gmx-users] Negative pressure in an interface NVT simulation

Hi Evan, Thanks for answering. I ran for pretty long- 30 ns. I am sure that my system has reached equilibrium. This is evident from the very small values of Err.Est. and Tot-Drift of the pressure values included in my original question. Any other hint! Thanks. ​ On Tue, Sep 27, 2016 at 3:36 PM,

Re: [gmx-users] Negative pressure in an interface NVT simulation

Hi Surya, I don't think you have a gas phase of any kind, your model of water should not produce any appreciable amount of vapor above the liquid slab (as a matter of fact, I think that if you see water molecules in the gas phase using SPC/E and other similar models at 298 K you most likely did

Re: [gmx-users] Negative pressure in an interface NVT simulation

How long is your simulation? Is it possible that it has not reached equilibrium yet? Evan L. On Tue, Sep 27, 2016 at 8:02 AM, Surya Prakash Tiwari wrote: > Hello again, > > Can someone take my question. You don't need to fully answer my question. > If you could just show me

Re: [gmx-users] Negative pressure in an interface NVT simulation

Hello again, Can someone take my question. You don't need to fully answer my question. If you could just show me the direction, that would be more than enough. Thanks in advance. Surya Prakash Tiwari On Wed, Sep 21, 2016 at 12:11 PM, Surya Prakash Tiwari wrote: > Dear

[gmx-users] Negative pressure in an interface NVT simulation

Dear Gromacs users, I am doing a water liquid-gas interface simulation in NVT ensemble (at 298 K, 1000 SPC/E, box size is described in the end). The pressure calculated (after equilibration) using gmx energy shows negative values: Energy Average Err.Est. RMSD