[gmx-users] Virtual Sites in a polymer backbone

Broadbent, Richard richard.broadbent09 at imperial.ac.uk
Mon Oct 10 20:26:40 CEST 2011

> 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

Thank you for the suggestion,


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