In the simplest case below for a lj system of 2 and 3 beads, the bond energy comes out to be unusual at the initial configuration (separation=1.0, eql. bond distance=0.75 and K=140).
When there are 2 beads connected with a single bond the bond energy is correctly calculated as 4.375, while adding another bead (2 same type of bonds) it turns out to be 5.833. I would expect the bond energy to double.
I have the 1Oct-06 version with all packages but poems installed.
<<in.test>> <<data.2beads>> <<data.3beads>>
in.test (393 Bytes)
data.2beads (499 Bytes)
data.3beads (570 Bytes)