[AMBER] Fwd: evec.pev file in essential dynamics analysis

From: Shirin Jamshidi <shirinjamshidi.gmail.com>
Date: Tue, 27 Aug 2019 16:39:24 +0100

Dear AMBER developers,

I used to apply dccm script at the below in AMBER 16 and everything was
fine till this week that I tried it for another job but there is no
evec.pev in the list of output file. Just was wondering if I need change
the code according your updates to get the evec.pev file as well. (I have
tried the script without “analyse” code at the beginning and also “covar”
instead of “mcovar” but either way even the command does not run and it
sends error)

Thanks for your time.



dccm.in script:

trajin ../../../Protein_md3.mdcrd

rms first mass out rmsfirstmass.txt :1-387.CA,N1

atomicfluct out fluctCAN1.txt .CA,N1

#ED and DCCM

matrix correl name dccm .CA,N1 out matrix.dccm

matrix covar name mcovar @CA,N1 out matrix.covar

matrix dist name dis @CA,N1 out matrix.dist

analyze matrix mcovar out evec.pev vecs 9608


cpptraj -p protein.prmtop -i dccm.in > dccm.out &
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Received on Tue Aug 27 2019 - 09:00:03 PDT
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