GROMACS version: 2023 GROMACS modification: No Dear All, I hae trouble defining using restraints with different restraint springs values for 2 diff molecules in my sim . I have generated the topology files using Charmm-Gui and then renamed restraint argument name in the topology file(.itp) of one the 2 molecules to posres2 (for the other molecule topology file,i simply used po…

GROMACS version:2022.02.22 GROMACS modification: Yes/No Here post your question Greetings Gromacs users, I have conducted 4.8us simulation, and I have obtained (single pdb) converged conformation of protein. I extended this replica simulation with mutations for about 1ns (trial) with box size 0.5 and 1nm respectively. My question is that whether, how to determine good box size…