[gmx-users] CMAP format on GROMCACS

[Marcelo Depólo]

Hi everybody! Happy new year! =)


I would like to understand a little bit better the CMAP format of
charmm27.ff within GROMACS. I've looked up in the manual but found little
information.

I understand that it is defined by 5 atoms (1-4 phi and 2-5 psi), a
arbitrary identification number (e.g. 1) and the grid size (e.g. 24x24).
But the following grid values are lines with just 10 values each, ended
with a "\", instead of a 24 columns- 24 lines matrix.

How are those values of CMAP formatted  in GMX? Does GMX automatically
transform those values in a matrix and, if so, can I consider that its
"y-axis" would be PSI and "x-axis" would be PHI?

Cheers!
--
Marcelo Depólo Polêto
Postdoctoral Researcher
BIOAGRO - Room T07
Department of General Biology - UFV
Contact: + 55 31 3612-2464