Hi Dan,
Thanks for your reply.
I am using cpptraj V17.00.
There is no error or warning message and the job is done regularly and
seems to be OK but just among the outputs, there is no evec file and
everything else represent there.
Best,
Shirin
On Tue, Aug 27, 2019 at 4:39 PM Shirin Jamshidi <shirinjamshidi.gmail.com>
wrote:
> 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.
>
>
>
> Best,
>
> Shirin
>
>
>
>
>
> 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
>
>
>
> command:
>
> cpptraj -p protein.prmtop -i dccm.in > dccm.out &
>
>
>
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Received on Thu Aug 29 2019 - 03:30:02 PDT
