[gmx-users] galactose

Justin A. Lemkul jalemkul at vt.edu
Thu Jan 13 19:48:24 CET 2011

nishap.patel at utoronto.ca wrote:
> Hello,
>    I am trying to simulate galactose in water using Gromos FFG53A6 force 
> field. The molecular formula for galactose is C6H12O6, however in the 
> FFG53A6.rtp file, the molecular formula is C6H10O5 for galactose-A and 
> B. Why is it different? I would really appreciate some help!

The Gromos96 sugar parameters assume the residues are part of a larger polymer, 
thus condensation of sugars eliminates the "missing" H2O.

There is a newer version of these parameters that was recently published, which 
may have some relevant details:



> Thanks
> -Nisha P


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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