[gmx-users] force field

Ashish Gupta agupta at che.ufl.edu
Thu Mar 22 19:50:59 CET 2007

Hello gromacs users,

    Can anybody suggest me some reference where I can look up force field
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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