diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README index e97910d2e1..8a9dc44359 100644 --- a/examples/USER/cgdna/README +++ b/examples/USER/cgdna/README @@ -23,12 +23,15 @@ A - C - G - T - A - C - G - T T - G - C - A T - G - C - A /examples/duplex3: -This is basically the duplex1 run with both nucleotide mass and moment -of inertia set to the values of the standalone implementation of oxDNA, -which are M=I=1. To achieve this, the masses were set directly, whereas -the diameter of the ellipsoid in the data file was changed to 3.16227766. -This allows direct comparision of e.g. trajectory data or energies on a -per-timestep basis until numerical noise leads eventually to deviations. +This is basically the duplex1 run with sequence-dependent stacking +and hydrogen-bonding strengths enabled and both nucleotide mass and +moment of inertia set to the value of the standalone implementation +of oxDNA (M = I = 1). To achieve this, the masses can be set directly +in the input and data file, whereas the moment of inertia is set via +the diameter of the ellipsoid in the data file and has a value of 3.16227766. +The change of mass and moment of inertia allows direct comparision of +e.g. trajectory data, energies or time-dependent observables on a per-timestep +basis until numerical noise causes deviations at later simulation times. /util: This directory contains a simple python setup tool which creates