Hi,
Thanks for answering and sorry to take so long to reply. After your response I went seach for more information about that. What I read here in the list is that some people uses antechamber to generate am1-bcc charges (or RESP charges using Gaussian program) and convert the output files to a .top file (using the amb2gmx.pl script) that can be used in gromacs, however, nobody says the kind of ff they intend to use that charges with. Do these type of charges can also be used with Gromos96 ff ( 43a1)? Thanks in advance!
You could also use R.E.D.-III.2 http://q4md-forcefieldtools.org/RED/ to generate RESP and ESP charges directly embedded in force field libraries (Tripos mol2 file format). You can select various algorithm to compute the MEP (CHELPG, or Connolly surface) and various fitting approaches (RESP or ESP). R.E.D. Server which interfaces R.E.D.-IV is now available http://q4md-forcefieldtools.org/REDS/ as well.
- You could use R.E.D. to generate Tripos mol2 files. - Then, create the corresponding prmtop file using LEaP. - Finally, convert the prmtop file into a format recognized by Gromacs. regards, Francois _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
