Hello, I am trying to locate an all-atom FF for ATP that I can use in GROMACS. The ATP residue is stored in a toppar stream file in CHARMM, thus it is not included in the download on the user-submission page for FFs. It also appears that it is not available in the AMBER forcefields.
It is however, present in the GROMOS FF supplied with GROMACS and also available on the user-submission website. However, I have reservations about using a united-atom FF in conjunction with CHARMM (which is how the rest of my system is parameterized). I've also taken a PDB of ATP and parameterized it with SWISS-PARAM, however the user-submitted 'CHARMM2GROMACS' scripts are not successfully parsing the topology/parameter files and not generating valid GROMACS output. If anyone has a CHARMM FF for ATP that is in >GROMACS4.5.4 format, I would be much obliged. If it is not available, I could use some help in understanding how to convert toppar stream entries from CHARMM into the GROMACS format. Thank you, Bryan Roessler The University of Alabama-Birmingham -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists