[gmx-users] NMA for a group

Lars Schaefer Lars.Schaefer at mpi-bpc.mpg.de
Fri Jun 22 11:22:46 CEST 2007

Hi Christian,
I am not sure what exactly you need the Hessian for. But if you are 
interested in IR spectra, you might also calculate them from dipole 
autocorrelation (instead of from the hessian).

Christian Seifert wrote:

> Hi.
> Perhaps, I made a mistake in describing my problem. I can not believe, that no 
> one ever tried this before.
> I have a phosphate in water and want to calculate the hessian just for the 
> phosphate. How do I do that?
> Regards,
> Christian
> On Tuesday 19 June 2007 14:39, Christian Seifert wrote:
>>I want to make a NMA just for one Group of molecules, because a QMMM-NMA
>>takes too long for the whole system. Of cause, the EM in the step before
>>has been done for the whole system. The manual does not tell how to do
>>this. Did someone tried this before?

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