fix NPT for a triclinic

Hi everyone,

My question is about barostatting a triclinic structure. I understand that the “tri” type allows all the individual dimensions vary independently. Now I wonder whether or not “iso” works for such structures, as long as variations of the dimensions is not a matter of concern. Does the “iso” type impose any artificial restrictions on the particles that may affect their dynamic?
Thanks in advance for the help.

Best Regards,
Monir

Hi everyone,

My question is about barostatting a triclinic structure. I understand that
the "tri" type allows all the individual dimensions vary independently. Now
I wonder whether or not "iso" works for such structures, as long as
variations of the dimensions is not a matter of concern. Does the "iso"
type impose any artificial restrictions on the particles that may affect
their dynamic?

​please note, that the keywords "iso" and "tri" are shortcuts and their
specific meaning are explained in the manual.
any time you use the "couple" keyword different options, you impose
different restrictions on the cell dimension changes and thus will affect​
the dynamics of atoms differently. that is just how variable cell MD works.

axel.