Hi Eugen, It's indeed x1,y1,z1,x2,y2,z2,...,xN,yN,zN
Cheers, Tsjerk On Thu, Jun 18, 2015 at 9:59 PM, Command Line <[email protected]> wrote: > Hi, Does some know the exact order of the hessian matrix elements? > There are 3N x 3N elements, which match up with the N atoms. > But I'm not sure how the x, y, z elements are ordered. I guess it is > x1,y1,z1,x2,y2,z2,...xn,yn,zn; but I haven't seen any confirmation of this. > It could also be x1,x2,..,xn,y1,y2,...yn,z1,...zn or something else. If > someone knows, I would be glad to hear about it. Thanks Eugen > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Tsjerk A. Wassenaar, Ph.D. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
