HI It is quite easy to derive RESP charges and use them with GROMACS. You could follow the steps
1) Build a pdb file of your molecule/modified residue 2) Use the web server pyRED (http://upjv.q4md-forcefieldtools.org/REDServer-Development/) and derive the RESP charges. The webserver will also give you all the necessary parameters of the ff (mol2 file, atom types, (non)bonded parameters) 3) Use these parameters to construct a rtp file for GROMACS for a given force field 4) and finally use pdb2gmx with the pdb file to obtain the itp file. That's all Good luck -- 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.
