[gmx-users] In g_dos, how to calculate the DoS of a certain group in system?

执念 wadelv at foxmail.com
Wed Jul 24 10:25:49 CEST 2013

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!


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