Compute electrostatic field

[mather]

hello!

"there is a high computational expense associated with calculating the local electrostatic field [in molecular modeling and simulation]"

why? what is exactly the problem?

thanks!

 

[Einstein Mcfly]

Mather, you're asking many many questions on the chemistry forum, none of which have simple answers. It seems that if you're at a level to ask such questions you should be able to realize that you shouldn't expect a simple answer from an internet message board. If you have specific questions, those are much more easily addressed.

As for this question, here are some references that you may find helpful:
Journal of Computational Chemistry, vol 21, page 1049 (2000)
Journal of Physical Chemistry vol 97 page 10269 (1993)

 

[mather]

As for this question, here are some references that you may find helpful:
Journal of Computational Chemistry, vol 21, page 1049 (2000)
Journal of Physical Chemistry vol 97 page 10269 (1993)

interesting findings, how you came up with these? which search terms you used and where?

 

[Einstein Mcfly]

interesting findings, how you came up with these? which search terms you used and where?

I was given these references by a colleague who was interested in this method as an alternative to other charge partitioning methods in quantum chemistry (mulliken, natural population analysis, bader, hirshfeld, vornoi etc). As I said in other topics, if you actually want to understand any of these broad questions of yours, you're going to have to put quite a bit more time into it than google searches or message board posts. Please, if you have specific questions, ask them. They have some hope of getting answered in the way you seem to want.

 

[LudusRex]

Hello! The reason for the high computational expense in calculating the local electrostatic field in molecular modeling and simulation is due to the complexity of the system. In order to accurately calculate the electrostatic field, one must take into account the interactions between all of the charged particles in the system, which can be a very large number. This requires a significant amount of computational power and time to accurately compute the electrostatic field. Additionally, the electrostatic field is constantly changing as the particles in the system move, making it a dynamic and constantly evolving calculation. This further adds to the computational expense. Overall, the complexity and dynamic nature of the electrostatic field calculation contribute to its high computational expense. I hope this helps clarify the issue.