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). > Best, > Lars
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 Christian. _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
