On Thu, Sep 29, 2022, Qi Wang via AMBER wrote:
>
>We are trying to set up a system including dummy atoms. We got "Error in
>numextra_test", even though the value of "NUMEXTRA" in the prmtop is the
>same as the number of dummy particles. The prmtop file was generated with
>parmed. Is any documentation available that could help us resolve this
>error?
Can you provide more information here:
a. exactly how did you prepare the prmtop file?
b. what commands did you use that generated the "error in
numextra_test"? Was it a sander run?
Note the the NUMEXTRA value in the prmtop file must equal the number of
atoms with symbol "EP ". Are all your dummy atoms named "EP"?
....thx...dac
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Received on Fri Sep 30 2022 - 08:30:02 PDT
