I wanted to post a resolution to this issue for the purposes of the archive.
There are a bunch of similar threads that are just dead-ends, so hopefully
someone finds this useful one day.
The problem described here results from a couple of factors:
1. Incorrect charge assignment for the anome
I am not sure if you have looked through this paper, but it gives the
parameters for sugars.
A new GROMOS force field for hexopyranose-based carbohydrates by RD Lins, 2005
A biomolecular force field based on the free enthalpy of hydration and
solvation: The GROMOS force?field parameter sets
Hi everyone,
I am using g53a6 force filed for the simulation of cellulose. However it seems
that parametrization works only for the sugar blocked linked together and no
terminal atoms for terminal residues are defined there (I mean the start and
end atom, H and O atom at the beginning linked to
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