[gmx-users] Virtual Sites in a polymer backbone

[Broadbent, Richard]

> 
> Any particular reason why improper dihedrals would not be suitable?  They are
> significantly easier to implement.
Yes the force field parameters for the molecule are not known and I am
therefore fitting the parameters to Density Functional Theory. If I allow
the units to move out of plane even slightly their will be additional
parameters to fit which will make the problem unfeasibly computationally
expensive.

Thank you for the suggestion,

Richard