I want to run a MD in an unparameterized molecule similar to adenine. I can get the approximated parameters in PRODRG. But I have read that PRODRG not always give the correct charge. Is it a good idea to replace that charges using the charges given with the R.E.D.vIII using ESP-A1 (suitable for AMBER, GLYCAM and OPLS forcefields)?. Or will it be mixing forcefields?.
Lucio Ricardo Montero Valenzuela Instituto de Biotecnologia, UNAM Departamento de Biologia Molecular de Plantas Av. Universidad 2001, Col. Chamilpa Cuernavaca 62210 Mexico ---------------------------------------------------------------- Este mensaje fue enviado desde el servidor Webmail del Instituto de Biotecnologia. _______________________________________________ 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
