On Sun, Apr 1, 2012 at 5:03 PM, Niel Henriksen <niel.henriksen.utah.edu>wrote:
> Elisa,
>
> I seem to remember older versions of pmemd being finicky about the order
> of options you are using. Try the following modification:
>
> ...
> ...
> ...
> &ewald
> nfft1 = 90,
> nfft2 = 90,
> nfft3 = 90,
> /
> &wt type='DUMPFREQ', istep1=1, /
> &wt type='END' /
> DISANG=dist_chi.RST
> DUMPAVE=restraint.log
> LISTIN=POUT
> LISTOUT=POUT
> &end
>
but no &end here
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sun Apr 01 2012 - 14:30:04 PDT
