Gonzalez Fernandez, Cristina
cristina.gonzalezfdez at unican.es
Tue Oct 30 17:40:08 CET 2018
Dear Gromacs users,
I want to simulate the interaction of a protein and a lipid. I have seen from the tutorials webpage that for the protein-ligand complex (tutorial 5), pcoupltype=isotropic for both the NPT equilibration and the simulation. However, I thought that because of proteins complexity it was better to consider anisotropic pressure coupling type in order to allow the system to compress differently in each direction. Does anyone know what of the pcoupltype options is better to use for protein-ligand complex simulation and when is better to use isotropic and anisotropic?
Thanks in advance,
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