We intend to study the interaction between peptides and polymer (like PP, PE and PS) through MD simulations using Martini force fields (
Martini 2 for PP and Martini 3 for PE, PS).
We have converted our peptide of interest into Coarse grain model and increased its number upto 20 inside the simulation box. We have also added the MD simulated polymer inside the box and solvated the system. However we are facing issues in the energy minimisation step. We are unable to increase the box size more than 80*80*80 nm. How to increase our simulation box size and perform the minimisation, equilibration and MD simulation steps?
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