normal Can we speedup the self-assembly by simulating the system at high temperature?

  • yogi@martini
  • yogi@martini's Avatar Topic Author
  • Offline
  • Junior Boarder
More
1 year 4 months ago #7478 by yogi@martini
Hello experts,

I just came with this doubt. Since the dynamics is faster at high temperature can we speedup the self-assembly by simulating a system at high temperature. Definitely by high temperature I mean temperature high and well within martini parameterization temperature bounds (270-330 K).

Another query: If the experimentally reported transition temperature for the lipid is higher than 330K, we can't be validating phase transition temperature through the simulation. Is there a way around? Because I feel phase transition temperature is one important parameter to validate my simulation. Or briefly, if I am getting good match between bond/angle distribution of CG with that of AA, and fairly good density profile and bilayer thickness, rdf is little bit shifted towards right for CG as compared to AA, Can I confidently say I have successfully parameterized CG? is it publication ready?

Your suggestion and thoughts about it will be helpful.

Thank you

Please Log in or Create an account to join the conversation.

More
1 year 4 months ago #7480 by bart
The simple answer is yes. You can use higher temperatures to speeds things up. However like you said, if you go too far the question is if the results are accurate with experiments.
Regarding the parametrization, usually if we create a new model we also look at the partitioning of the new molecule between water and oil. This is described in many of our papers, but is also well documented in the original Martini paper from 2007.

Please Log in or Create an account to join the conversation.

Time to create page: 0.088 seconds