[gmx-developers] rmsf units in g_anaeig

[Berk Hess]

Ran Friedman wrote:
> Hi again,
>
> Berk Hess wrote:
>   
>> Or are you using a matrix from a normal mode analysis?
>> In that case I think it is not useful to look at rmsf, you could simply
>> look at the vector components.
>>
>> Berk
>>   
>>     
> It may be useful but of course one needs to know kT, which isn't given
> in the function.
> I think it should be documented that this option doesn't work for NMA. I
> guess the entropies should also be calculated differently.
>
> I suggest to add to the documentation that the rmsf and entropy analysis
> isn't useful for NMA matrices.
>
> Ran.
>   
The temperature is already present as a command line option.
I think it might not be more work to actually implement this properly.
I guess that would require an extra command line option,
since currently you can not see from an eigenvector file if it came
from a PCA or NM analysis.

Berk