Hi, I want to calculate partial charges for nanotube capped with amino acid. I use DFT calculation when it is just nano tube with out any amino acid. As far as i know the amino acid partial charges for AA in amber99 are calculated by HF/6-31G* RESP calculation. The question is that, if i use DFT calculation for optimizing and calculating partial charges for nanotube- amino acid system, would amino acid partial charges be wrong or overstimated? I want to use this structures an an input(.itp file) for MD simulations in GROMACS using amber99 ff.
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.
