Does anyone have an input file for an OPLS/NERD style (united-atom)
alkane (like propane, butane, etc.)? I'm trying to simulate
long-chain alkanes like C40 and it would be great to have an example
to get me started rather than working from scratch.
Thanks!
Does anyone have an input file for an OPLS/NERD style (united-atom)
alkane (like propane, butane, etc.)? I'm trying to simulate
long-chain alkanes like C40 and it would be great to have an example
to get me started rather than working from scratch.
how about this?
http://sites.google.com/site/akohlmey/software/topotools/topotools-tutorial---part-2
not fancy, but a start. with united atom, you won't have to juggle the
charges, even.
cheers,
axel.