Force Fields - Team Notes
Submitted by site admin on Wed, 2007-08-29 21:21.
Relevant Feedback
- On the topic of data to use for force field parameter adjustment, David Belashchenko (email received 25 Sept 05):"I think that it would be good to add the problem of databases of physical properties that could be used to calculate the parameters of inter-particle potentials. These are, for example, atomization energies, compressibility, diffraction data on the structure of liquids etc. Some of simulation methods use the diffraction data (structure factors, pair correlation functions) for the evaluation of effective inter-particle potentials and almost always there is lack of such data."
- On the topic of a force field database, Marcus Martin (email received 30 Sept 05): "I love the idea of a force field database, but you are going to be in for a lot of work if you attempt to start from scratch. I have probably implemented more force fields than anyone else and have learned a fair bit about a great number of force fields. The list of force fields already in Towhee can be found at (http://towhee.sourceforge.net/towhee_capabilities.html). All of these force fields are stored in Fortran subroutines as parameters and then output in my (ever changing) force field format by another subroutine. This same structure could be exploited if you wished to output into some format of your own choosing. I'd be happy to work with you folks as I would be very excited to be able to add force fields without having to implement them myself."
|
