normal binary solvent mixture simulations

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1 year 8 months ago - 1 year 8 months ago #9515 by wasim_abdul
binary solvent mixture simulations was created by wasim_abdul
Hi,
I just tried a 1:1 water + n-octanol simulation using Martini3. However, it shows a very weird behaviour. During NVT simulations, water sticks to n-octanol, though n-octanol is not miscible in water. After a few more steps the simulation crashes. If I try NPT the same happens.

In the NPT simulations, I did try setting compressibility = 0 3e-4 for semiisotropic pressure coupling.
I am having a cubic system.

Any idea where I am going wrong?
Last edit: 1 year 8 months ago by wasim_abdul.

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1 year 8 months ago #9517 by riccardo
Replied by riccardo on topic binary solvent mixture simulations
Hi,
how did you setup the system? which models are you using? And which mdp settings ? I dont see why use a semiisotropic pressure coupling

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