- Posts: 1
Grand Canonical + MD with Martini
- mohsen2002
-
Topic Author
- Offline
- Fresh Boarder
Less
More
4 years 1 month ago #8445
by mohsen2002
Grand Canonical + MD with Martini was created by mohsen2002
Hi every one,
I am looking to the water adsorption from atmosphere by using Grand Canonical + MD (GCMD) within the GROMACS and Martini force field.
Till now I write a simple script which add a polarizable water molecule randomly and calculate the change in potential-energy. Then I used the accept/reject ratio for a micro state based on the exp (\mu -\Delta U) as explained in many references, e.g. doi.org/10.1021/acs.jctc.8b00604
\mu = chemical potential which is considered as an ideal gas.
\Delta U = potential(N+1) - potential(N)
The problem is in my simulations /mu is always lower than \Delta U which means a very low chance for water adsorption. This is against hydrophilic nature of material.
Any idea or experience with GCMD in Martini?
Best regards,
I am looking to the water adsorption from atmosphere by using Grand Canonical + MD (GCMD) within the GROMACS and Martini force field.
Till now I write a simple script which add a polarizable water molecule randomly and calculate the change in potential-energy. Then I used the accept/reject ratio for a micro state based on the exp (\mu -\Delta U) as explained in many references, e.g. doi.org/10.1021/acs.jctc.8b00604
\mu = chemical potential which is considered as an ideal gas.
\Delta U = potential(N+1) - potential(N)
The problem is in my simulations /mu is always lower than \Delta U which means a very low chance for water adsorption. This is against hydrophilic nature of material.
Any idea or experience with GCMD in Martini?
Best regards,
Please Log in or Create an account to join the conversation.
Time to create page: 0.087 seconds