Re: [gmx-users] Virtual Sites in a polymer backbone

> > 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 eve

Re: [gmx-users] Virtual Sites in a polymer backbone

Broadbent, Richard wrote: I wish to keep certain parts of the backbone of my polymer rigid and planar, as my primary interest is in the long length and timescale motion of the polymer. I am attempting to utilise virtual sites as a means to keep aromatic groups rigid and planar. My intention

[gmx-users] Virtual Sites in a polymer backbone

I wish to keep certain parts of the backbone of my polymer rigid and planar, as my primary interest is in the long length and timescale motion of the polymer. I am attempting to utilise virtual sites as a means to keep aromatic groups rigid and planar. My intention is to replace groups such as p