Hi,
I was wondering if anyone knew a good bond style to use to draw atoms
closer together before using a FENE potential, since it seems like one
or two bonds initialize and stretch the bond a bit too far causing
problems. I have tried just using a FENE bond with a larger cutoff,
then slowly shrinking the cutoff to where I want it, but that doesn't
seem to be helping.
You can use FENE to drag back the far away atoms by defining strong bond potential and small equilibrium distance
Yangpeng
在 Jun 21, 2011，11:09 AM， nickhil rokkam 写道：
Hi,
I was wondering if anyone knew a good bond style to use to draw atoms
closer together before using a FENE potential, since it seems like one
or two bonds initialize and stretch the bond a bit too far causing
problems. I have tried just using a FENE bond with a larger cutoff,
then slowly shrinking the cutoff to where I want it, but that doesn't
seem to be helping.
use a harmonic potential.
axel.