Thanks dac,
Starting from the 'initial equilibration' script (which works), I have
modified and added some parameters to start 'the constant pressure
equilibration', nervertheless in my *.out file, I have this error "error
in reading namelist ctrl" when I add ndfmin=-3 and/or ntcm=1 in my
script. I don't know if these flags can be read by amber10.
Thanks
Baptiste
Le 07/10/2010 13:45, David A. Case a écrit :
> On Thu, Oct 07, 2010, Baptiste Legrand wrote:
>
>> I continue to build my protocole following the example/tutorial
>> available here (or in the amber6 manual):
>> http://ambermd.org/doc6/html/AMBER-sh-4.3.html
> ^^^^^
>> But It seems that some parameters are obsolete for amber10.
> Certainly, some parameters have changed between Amber6 and Amber10. The
> amber6 manual, and the "doc6" portion of the website are intended for the
> older version of the code. If there are problems using Amber10 with the
> current tutorials and docs, please let us know. But I'm not sure I see any
> problem with what you have reported here(?)
>
> ....dac
>
>
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Received on Thu Oct 07 2010 - 05:30:04 PDT
