Dear all, I am looking in the manual at how the Fourier dihedrals are defined, and there appears to be a discrepancy between section 5.5 and the table of topology directives in 5.14. 5.5 shows an equation with four coefficients (F1, F2, F3, F4), whereas the table shows 5 coefficients for the Fourier-type dihedrals (C1,C2,C3,C4,C5). How does gromacs actually handle this? With 4 or 5 parameters?
Kind regards, Erik ______________________________________________ Erik Marklund, PhD, Associate Professor of Biochemistry Associate Senior Lecturer in Computational Biochemistry Department of Chemistry – BMC, Uppsala University +46 (0)18 471 4562 erik.markl...@kemi.uu.se<mailto:erik.markl...@kemi.uu.se> När du har kontakt med oss på Uppsala universitet med e-post så innebär det att vi behandlar dina personuppgifter. För att läsa mer om hur vi gör det kan du läsa här: http://www.uu.se/om-uu/dataskydd-personuppgifter/ E-mailing Uppsala University means that we will process your personal data. For more information on how this is performed, please read here: http://www.uu.se/en/about-uu/data-protection-policy -- 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 gmx-users-requ...@gromacs.org.
