[gmx-developers] In g_dos, the -n option could not work?

[David van der Spoel]

On 2013-07-24 04:57, 执念 wrote:
> Dear All,
> I found that the -n option could not work in program g_dos.
> My command is like this :
> g_dos -f x.trr -s x.tpr -n x.ndx

I don't think it works for a subset of atoms, the math is slightly 
different for e.g. mixtures as well. My group will start working on this 
soon again so in some future version we will implement other things. For 
now you can compute the heat capacity of liquids with the tool.

>
> No matter what were contained in the index file, the output results were
> all the same.
>
> And, I also have tried to calculate the DoS of the molecule individually
> from a gas-phase simulation trajectory.
> But there are some errors:
> -------
> 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
>
>


-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se