I am trying to make a rigid toluene molecule (CH3C6H5) based on the Gromos
53a5 force field (all hydrogen except for the CH3). It's not a problem to
contrain all bonds, but I am having some problems with the angles. If I try
using:
constraints = all-angles
constraint-algorithm = Shake
Gromacs (ver. 3.3) halts with the line:
turning all bonds and angles into constraints...
I have not been able the constrain angles with Shake/Lincs by removing angles.
At the moment, I am representing hydrogen as virtual sites, but I am still
having "soft" angles/dihedrals between the carbon atoms.
My question is, what is the best way to make a rigid toluene with Gromacs?
Ulf R. Pedersen
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