On Tue, Jun 07, 2016, Jason Swails wrote:
>
> fixatomorder in cpptraj should also work.
OK, but I don't understand what is causing the problem in the first place.
Are there bonds between the oxygen molecules and proteins? Is this a
multimeric heme protein with strange orders for groups? Damiano: if you are
willing/able, can you post the pdb file you are using, along with the leap
commands? We should see if the whole need for "fixes" via Parmed/cpptraj
can be avoided.
...dac
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Received on Tue Jun 07 2016 - 10:30:02 PDT
