Hi all, I've been investigating the implementation of CMAP in GROMACS and, as far as I understood, the current CMAP format does not allow the use of residue-specific CMAPS, since it is based on atomtypes and not on function numbers, as GROMACS normally do.
For example, for AMBER, the function number '9' is defined for dihedral format: [ dihedrals ] ; ai aj ak al funct 2 1 5 6 9 Considering that FFSB19 ( https://pubs.acs.org/doi/abs/10.1021/acs.jctc.9b00591) uses residue-specific CMAPs, it I create two different CMAPs for ALA and LEU residues, it would lead to the same header format for both: [ cmaptypes ] C N CT C N 1 24 24\ Therefore, would it be possible to implement the use of function numbers for CMAPs in GROMACS as well? That dummy '1' could be used as a CMAP ID and called from the topology designed in .rtp file. I am not expert in GROMACS code so I would appreciate any inputs that you may find relevant. Thanks in advance! -- Marcelo Depolo Poleto Postdoctoral Researcher BIOAGRO - Room T07 Department of General Biology - UFV Contact: + 55 31 3612-2464 -- 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.