Dear All,
I am trying to use g_dos to calculate the DoS of a bio-water system.
However, I could not choose a certain group (e.g. the protein) from the index
file.
My command is like this :
g_dos -f x.trr -s x.tpr -n x.ndx
And, I also have tried to calculate the DoS of the protein individually from a
gas-phase simulation trajectory.
But there are some errors like this:
-------
Program g_dos, VERSION 4.5.5
Source code file: gmx_fft_mkl.c, line: 218
Fatal error:
Error initializing Intel MKL FFT; status=2
--------
Could anyone help me?
Any suggestion is welcome!
Thank you in advance!
Wade
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