[gmx-users] cmaptypes format

Per Larsson per.larsson at sbc.su.se
Tue Feb 19 15:58:28 CET 2013

Hi Francesco

That number corresponds to a type for each cmap-entry. The idea (iirc, it was some time ago) was that it could be useful to be able to have multiple cmap-types (other grid values, different grid spacing etc) for the same cmap-dihedral (much like different torsions etc...), but based on a quick look in the code, the support for that is very limited. It should probably not be touched right now.


19 feb 2013 kl. 15:43 skrev francesco oteri:

> Dear gromacs users,
> I am trying to figure out the meaning of the cmaptypes section in file
> section.
> As far as I understood, taking the following entry as example:
> C NH1 CT1 C NH1 1 24 24\
> C NH1 CT1 C   = phi
> H1 CT1 C NH1 = psi
> 24*24 = dimension of the grid
> My question is: what does the 1 mean?
> Best,
> Francesco
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