Hi,
How are modes calculated from nmode analyzed in ptraj?
I have written produce a vec file from nmode with:
nmode -O -i nmode.in -o nmode.out -p protA.prmtop -c protA_mini.rst -v
protA.vec
I had thought that I would be able to process that file in ptraj with:
ptraj protA.prmtop anvecs.ptraj
where anvecs.ptraj is:
analyze modes fluct file protA.vec beg 7 end 56
However, I get this error:
PTRAJ: analyze modes fluct file protA.vec beg 7 end 56
FYI: No evec type found in protA.vec, assuming it is MWCOVAR
FYI: No value for nvectelem found in protA.vec, assuming it is navgelem
WARNING in ptraj(): No input trajectories specified (trajin), aborting...
What am I missing?
Thank you!
Miguel
--
http://www.pangea.org/mol/spip.php?rubrique2
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Je suis de la mauvaise herbe,
Braves gens, braves gens,
Je pousse en liberté
Dans les jardins mal fréquentés!
Georges Brassens
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Received on Sun Jun 01 2008 - 06:08:19 PDT
