[gmx-users] Residue-Specific CMAPS in GROMACS

[Marcelo Depólo]

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