[gmx-users] force field
lindahl at cbr.su.se
Thu Mar 22 19:56:51 CET 2007
This is the kind of stuff OPLS excels at, although you'll have to
hack the topology more or less manually.
Look at OPLS-AA atom types #465-473 and #490-492.
On Mar 22, 2007, at 7:50 PM, Ashish Gupta wrote:
> Hello gromacs users,
> Can anybody suggest me some reference where I can look up force
> for simple alkanes and ethoxy, propoxy groups (.i.e. -CH2-CH2-O- and
> -CH2-CH(CH3)-O- chains). I used the prodrg server (using the gromos87
> force field) but I did not get results I expected (I would expect
> molecules containing ethoxy and propoxy group to go at alkane water
> interface but I could not see it in my simulations). I suspect the
> charges might not be right since prodrg assigns charges by analogy.
> I looked at the paper where ffG53a5 and ffG53a6 force fields
> have been
> published, but I think this force field is mainly for bio molecules.
> Can it work for ethoxy propoxy groups? I understand that the topology
> for decane is supplied with gromacs distribution but I need the force
> field for molecules containing these groups. I am sorry if this sounds
> trivial. I would appreciate any help
> Ashish Gupta.
> Ashish Gupta,
> Graduate Student,
> Chemical Engg.,
> University of Florida,
> Gainesville FL 32611
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