Hi all, i was wondering, do we have some code for doing a energy minimization?
I.e. do we have a simple force field implemented? We don't, right?
Could anyone recommend an algorithm/method to use, which "we" could implement?
From: Edgar Luttmann <edgar@up...> - 2001-12-17 08:41:02
as far as I know we don't have any code for energy minimization.
Although I need / use energy minimizations. If we want to implement a
simple force field, I think we should give MOLOC a look. I haven't used
it myself yet, but I heared that MOLOC is independent of AtomTypes or as
far as I understood it, it produces the parameters for unknown AtomTypes
on the fly.
I have a website with a lot of references to MOLOC, but with this 24h
problem I haven't managed to look at them yet.
The references can be found at:
University of Paderborn, Germany
Department of organic chemistry
Warburger Str. 100 phone: (+49) 5251 60-2498
33098 Paderborn eMail: edgar@...