Dear all,
Could you please tell me what the meaning of Vir-XX gained by gmx energy is?
Many thanks in advance,
Best
Hi,
Vir = virial.
See how virial is calculated here Some implementation details — GROMACS 2021.2 documentation
\Alessandra
Dear Alessandra,
Thanks for your response and the mentioned link.
Can Vir-XX command be useful for studying the stability in x direction?
I mean, does its curve Y axis has something to do with the stability of system?
I can not find any related study in this regard.
I apperciate your helps in advance.
Best
The virial tensor is just showing you the contribution to the pressure of the system in each dimension. It doesn’t tell you anything about stability of the system.
Dear Prof. Lemkul,
Thanks for your response.
Does this mean the Vir-XX has something to do with Pres-XX?
In a run system the Vir-XX had the average of 73000 kJ/mol, while Press-XX fluctuated around 0 with negative and positive values.
Is this reasonable?
Many thanks,
Best