On Wed, Oct 21, 2020, Gustaf Olsson wrote:
>
>No-go, this might be a problem with the PDB format. Packmol can handle CL
>just fine, that is not a problem though even if I pack the system with
>CLX (for example) and then exchange CLX -> CL, the read-frame seems to be
>is messed up in leap and I end up with errors.
Can you post a PDB file from packmol that gives problem with tleap? We
would like to improve the connection to packmol, and ions are an
important solvent component.
...thanks...dave
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Received on Wed Oct 21 2020 - 06:00:05 PDT
