I would like to use the charmm CMAP correction in another program (PyRosetta). I have looked at parmfile.doc and io.doc and this discussion, but nowhere is it distinctly written how the CMAP is laid out.
PHI1 PHI2 PHI3 PHI4 PSI1 PSI2 PSI3 PSI4 24 !-180 1 2 3 …
Is this read as:
PHI PSI E -180 -180 1 -180 -165 2 -180 -150 3
PHI PSI E -180 -180 1 -165 -180 2 -150 -180 3
Also out of curiosity, must the CMAP be defined between two consecutive torsion angles, or can the angles be far apart (topologically)?
PS: This is crossposted from here. And I must say using UBB forums is a pain after getting used to the wonderful SE interface:)
PPS: Would this Q find a better home at https://scicomp.stackexchange.com/?