[gmx-developers] rmsf units in g_anaeig
hess at cbr.su.se
Tue Jun 16 16:07:03 CEST 2009
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.
> 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.
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.
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