Hi All
> > (1) I think binary restart files (ntxo=0) are no longer allowed
> (amber10).
> > It would be good to re-enact this option though.
>
> I would second that. I tried running an MMPBSA nmode calculation
> yesterday
> and it breaks trying to use ntxo=0. Hacking the script to use ntxo=1 is
> a
> workaround, but results in a loss of precision, right? I dont know if
> many
> people use this way of entropy calculation ATM, but either the
> mmpbsa.pl
> script or the ntxo option need to be adjusted...
Is there a reason why we would want to go back to supporting binary restarts
rather than deciding on a way to write netcdf restarts? I think it would
make more sense to use netcdf no?
All the best
Ross
/\
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|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
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Received on Fri Aug 21 2009 - 08:11:08 PDT
