On Thu, Apr 12, 2012, Elisa Frezza wrote:
>
> Thank you very much. I try to run my input with sander9, but I have still
> problems.
Can you say what problems? Do you somehow not have access to sander10?
(Your previous output was from pmemd 10). It seems likely that you have found
a bug in earlier versions of pmemd. Another good test would be to put the
group cards before the redirection cards (instead of after) and see if that
helps.
> In Amber12, is this input correct?
>
> restraintmask=1-48
This would be something like restraintmask=':1-48',
> /
> &ewald
> nfft1 = 90,
> nfft2 = 90,
> nfft3 = 90,
Note that we generally don't recommend that users set these values; unless you
really know what you are doing, you should allow the program to set them for
you.
....dac
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Received on Thu Apr 12 2012 - 08:30:04 PDT
