Dear Votca Users,
I have a question about the simple pressure correction method. I have
changed the scaling factor during the IBI to see whether the pressure is
converged or not. Initially, the pressure is getting close to target
pressure, then the pressure is fluctuating about +/- 100 over the target
pressure (1).
Then, I changed the scaling factor up and down. But the pressure is
still fluctuating over the target pressure somehow. Sometimes, the pressure
is near the target pressure but few iterations later the pressure again
fluctuated.
Is this normal behavior when you use simple pressure correction method?
Or, Should the pressure converge to the target pressure and fluctuate small
amount near the target pressure?
Thank you.
Best regards,
Changwoon Jang
--
You received this message because you are subscribed to the Google Groups
"votca" group.
To unsubscribe from this group and stop receiving emails from it, send an email
to [email protected].
To post to this group, send email to [email protected].
Visit this group at https://groups.google.com/group/votca.
For more options, visit https://groups.google.com/d/optout.
