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.
