Dear Steve,
I guess you mean by PEG polyethylenglycol?
http://en.wikipedia.org/wiki/Polyethylene_glycol
What is the conformation used in charge derivation for PEG?
Instead of a whole molecule approach, you could use the building block
approach implemented in R.E.D. Server and polymerize the elementary
building block.
Polymerization of PEG is described in R.E.DD.B.:
See
http://q4md-forcefieldtools.org/REDDB/projects/F-84/
regards, Francois
> Setting up a complex of a number of PEG chain linked units I then
> run antechamber to obtain charges and input files.
> The MD simulation uses igb=1.
> After equilibrating to 300K I examine the MD output and the
> molecules show no interaction i.e. they seem to be frozen with no
> twisting and no vdW nor charge interactions. When running using a
> Dreiding force field for example in other MD packages there is a
> great deal of interaction. Can anyone advise what might be going
> wrong or would this be expected using the Gaff force field.
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Received on Tue Jun 18 2013 - 06:00:02 PDT
