Dear Kenley,
> I ran into trouble trying to duplicate the first tutorial on the AMBER
> website, and when comparing out files (mine created by AMBER 7.0), I
> saw the variable "NCOPY" in the out file made by AMBER 8.0 that was
> not included in my out file. I couldn't find this variable in the
> AMBER 8.0 manual; does anyone know what it means?
Ncopy is part of the Locally Enhanced Sampling (LES) code. It will not be in
the prmtop files for normal runs and so should always be zero. It will not,
therefore have affected the results. If you are not using sander.LES you can
safely ignore it.
What is the difference you observe between amber 7 and amber 8? If you can
post some examples I can let you know whether the differences are important
or not.
Also, make sure the test cases pass for your current amber installation.
All the best
Ross
/\
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|\oss Walker
| Department of Molecular Biology TPC15 |
| The Scripps Research Institute |
| Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk/ | PGP Key available on request |
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Received on Fri Jan 28 2005 - 23:53:00 PST
