InvincibleZZH

how can i conbine it with gromacs?

2

in my own research, trajctories are generated from gromacs, is it possible to combine allegro with gromacs?

Wrong presentation of psi of protein backbone

3

in your doc showing psi angle of protein backbone, https://userguide.mdanalysis.org/1.1.1/examples/analysis/structure/dihedrals.html you can see that in the picture psi consists of CAi Ci Ni+1 CAi+1 but it is supposed to be...

multichain protein structure predicrion

5

How can i input 2 chains into ESM3 to predict structure? I tried ":" in the sequence like esm2, but returned an error

how can i convert a protein to its 6D feature, and then convert baack to 3D feature using rosettafold?