you might be able to run the dynamics for a little while without pme, and
find the box size at the end of your trial dynamics' .restrt file.
then use these number for pme run.
>From: Christopher Higgs <chiggs_at_icr.ac.uk>
>To: amber_at_cgl.ucsf.edu
>Date: Fri, 21 Jan 2000 13:06:11 +0000 (GMT)
>
>
>Hi again,
>
>I want to use PME but is states that i have to know the PME unit cell.
>When i run my protein through xLeap, it adds the water box fine but
>doesn't tell me the size of the box? Can annyone tell me how to fix this
>problem
>
>Thanks
>
>Chris Higgs
>
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Received on Sun Jan 23 2000 - 12:37:06 PST
