[gmx-users] sugar force fields

[nishap.patel at utoronto.ca]

Here are few papers you can refer to:

    Gromos forcefield for hexopyronase-based carbohydrates - Roberto  
D.Lins     and Philippe H. Hunenberger 2005

(In gromos forcefield there are parameters for galactose)

    An improved OPLS?AA force field for carbohydrates- D Kony 2002

Hope it helps!

Nisha P





Quoting Michael Brunsteiner <mbx0009 at yahoo.com>:

>
> Dear all,
>
> I understand that most major force fields (charmm, opls, amber, gromos?...)
> come with parameters for sugars. I wonder:
>
> 1)  if any work has been done/published comparing
> the accuracy of these different sugar force fields
>
> 2) Of the force fields that come with gromacs is there one
> for which making sugar topologies is as straight forward as making
> topologies for amino acids, or if there is no such thing for which FF is
> making a sugar topology the least tedious?
>
> BTW: I want to model simple sugar molecules, monomers,
> dimers (no polymers)
>
> thanks!
>
> Michael
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