- Posts: 1
binary solvent mixture simulations
- wasim_abdul
-
Topic Author
- Offline
- Fresh Boarder
Less
More
1 year 6 months ago - 1 year 6 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?
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 6 months ago by wasim_abdul.
Please Log in or Create an account to join the conversation.
- riccardo
-
- Offline
- Platinum Boarder
1 year 6 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
how did you setup the system? which models are you using? And which mdp settings ? I dont see why use a semiisotropic pressure coupling
Please Log in or Create an account to join the conversation.
Time to create page: 0.078 seconds