general CHARMM parameters for force field calculation in cp2k

marc marcvanh... at gmail.com
Thu Oct 18 14:04:53 CEST 2007


first of all: my regards to Toon, who will probably read this within
the next couple of days

Hello there,

I'm new in the molecular dynamics (MD) field, so I don't know if this
is a smart question or not... Anyway, here it is:

I want to do MD in cp2k on 4 different kinds of fluids:
tetrahydrofurane (THF), dimethyl ether (DME), acetic acid (ethanoic
acid) and acetonitrile (methyl cyanide). In order to do so, I need of
course force field parameters. For THF and DME I have found good force-
field parameters (they are both ethers), but for acetic acid and
acetonitrile I can't find any parameters in the literature (articles
from journals, books, ...). My question is then twofold:
- does anyone know where I can find force-field parameters for these
two fluids?
- if not, are there "general force-field parameters" published
somewhere that can be applied to any kind of substance? Then I could
use these... Of course, the simulation then would not be so accurate
with general parameters with respect to parameters especially
parametrized for acetic acid (ethanoic acid) and acetonitrile (methyl
cyanide), but better to have general parameters then no parameters (or
calulate them myself ;-))

Thank you very much in advance

Kind regards,

Marc Van Houteghem




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