Three point bending test on a 2D nanomaterial with SMD in gromacs

User discussions
1

GROMACS version: 2020.6
GROMACS modification: No

Hi,
I want to see the bending response of my 2D nanomaterial, where the force is applied at the midpoint of the sheet using SMD (constant-velocity). Here, I have kept the two ends fixed. So, I want to observe the vertical deflection (along z) as the material is subjected to the force. However, in both distance, and direction settings for pull code, we need to have 2 pull groups. Here, I have only one pull group(middle part of the sheet), and want to apply force in z direction at this particular pull group. Which settings do I need to use for that in my pull code of gromacs? Thank you.

2

You can use an absolute reference group by specifying pull group index 0 for a coordinate.

3

Thank you Hess. I am planning to do so.

With best regards