[gmx-users] simulating Hexadecane in water

Adam Fraser adam.n.fraser at gmail.com
Tue Oct 9 18:23:38 CEST 2007


I'm very new to Gromacs, and I am interested in simulating the interactions
of 2 hexadecane (C16H34) molecules in water (SPC/E specificall).  I've spent
some time experimenting with tutorials in Gromacs, but I've found little
help in non-protein simulations like this one.

I have built topologies for hexadecane compatible with NAMD, so I figure I
should be able to do the same in Gromacs but I'm fuzzy on how to go about
doing so.  I also don't know what forcefield I should be using for this sort
of system.

I'd greatly appreciate it if someone could give me some pointers on how to
get started here.

Thanks very much,
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