[gmx-users] NMA for a group
cseifert at bph.ruhr-uni-bochum.de
Mon Jun 25 16:12:54 CEST 2007
On Friday 22 June 2007 11:22, Lars Schaefer wrote:
> 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).
You are right. We are interested in IR spectra calculated by GMX/CPMD. We have
already done this with EGO/CPMD. Obviously it is not possible to calculate a
hessian of a subsystem with gromacs. Thus we have to calculate the IR spectra
from dipole autocorrelation.
Thanks to all of you for your help
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