On Thu, Apr 03, 2014, Setyanto Md wrote:
> I use this scritp:
> cpptraj my-parameter-top.prmtop << EOF
> trajin my-trajcectory.mdcrd
> matrix mwcovar name mwthermo byatom out mwthermo.dat
> diagmatrix mwthermo out evecs-.dat vecs 0 thermo outthermo thermo-2-wat.dat
>
> Then after this execute I got file : mwthermo.dat as an output (size : 2.2
> GB). It is a big output file.
>
> I am expected to get only some number that told me heat capacity, entropy
> and internal energy of my molecule.
Look in the thermo-2-wat.dat file.
...dac
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Received on Thu Apr 03 2014 - 05:00:02 PDT
