GROMACS version: 2019
GROMACS modification: Yes/No
Dear GROMACS people,
I am working with a complex cross-linked polymer and need to calculate the interaction between this polymer and a protein using Gromacs software. I have obtained the force field parameters (OPLS-AA) and the polymer-related topology file using Schrödinger software, and I converted them to a Gromacs-friendly format using genTOP.
The issue arises during energy minimization, where the bonds between two rings in the polymer structure break, leading the system to exhibit a substantial potential energy on the order of 1E+8 kJ/mol. Could you please assist me in resolving this problem?
Best regards,
Bahareh
mol.top (5.5 MB)