Hi everyone
I'm running a MMGBSA calculation of a complex-ligand structure, and it could happen two things: one is a failure in the calculation due to a prmtop file, but I have examinated the temporary files and there is nothing in the files, just the calculation stops. The second, when the calculation doesn't fail, I've got bizarre values of the VanderWaals forces. This could happen because the structure that we are considering (a ribosome) is too big and there are many overlappings? Because I don't know where the errors are now in this calculation
Thanks in advance
Verónica
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Received on Mon Jan 15 2024 - 05:30:02 PST
