Closed HUANGZR86 closed 2 years ago
Hi Ziru, in this case, I think you just need to give it a slightly bigger box, i.e.
aloaded_mol = mb.load("N#C[S-]", smiles=True)
aloaded_mol.box = mb.Box([1, 1, 1])
aloaded_mol.energy_minimize(forcefield="MMFF94", steps=10**6)
Thank you very much, it works now!
Dear developer,
I was using MBuild for reading the SMILES of a linear molecule 'N#C[S-]' and doing energy minimisation. However, it fails to do so with the error message below:
Can you give me some advice to deal with it?
Best wishes, Ziru