Hi, What is exactly your question?
If it is whether you can use gromacs for QM/MM, the answer is yes. Whether your QM/MM model it is valid, is always up to you to check, as with any other pure QM, MM or QM/MM model. Sometimes, the validation for the model can be found in literature, sometimes you need to do a careful benchmark yourself. If for your systems, DFTB is a valid model, then I can recommend using the DFTB implementation. If not, and you need ab initio or DFT models, then you'd have to resort to a QM program that supports these methods for the QM engine in your QM/MM simulations. In that case, you can use the gau script from http://wwwuser.gwdg.de/~ggroenh/qmmm.html#gaussian Gerrit Hi, I want to study the interaction of protein with functionalized nanotube(different fuctional groups) to know how protein can bind to functionalizedNT and calculate binding affinity,... . I want to try QMMM implemention in gromacs but as i'm beginner in such calculation methods(in gromacs), i wanna know am i right in using such method in GROMACS. Is ONIOM method and dft calculations just like quantum base softwares ( like Gaussian,...) ? I use to do MD simulations by GROMACS and results were always great but i have not tried QMMM. Is it as valid as quantum base calculation softwares?(sorry for being rude ;))) And how about this one http://cbp.cfn.kit.edu/joomla/index.php/downloads/18-gromacs-with-qm-mm-using-dftb3 ?is it recommended by GROMACS developers? Best regards Rose ------------------------------ -- 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. End of gromacs.org_gmx-users Digest, Vol 172, Issue 8 ***************************************************** -- 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.