Hi,
I use replicate command to run a larger system of particles from my original system. My system has connected beads( Bond and angle potentials are used). But I get bond breaking between particles and angle missing etc. errors after replication. Any suggestions?
Thank you for your time
Hi,
I use replicate command to run a larger system of particles from my
original system. My system has connected beads( Bond and angle potentials
are used). But I get bond breaking between particles and angle missing etc.
errors after replication. Any suggestions?
most likely, your original input data already had those broken
bonds, but they didn't show due to periodic boundary conditions.
you'll have to correct that before executing the replicate command.
axel.
The replicate doc page explains what you have to do
to use it on a system with bonds. Specifically,
you need to make sure the image flags for atoms
in bonds that straddle periodic boundaries are correct.
Else replicate won't work correctly.
Steve