[gmx-developers] Nomenclature Inconsistency between *nb.itp and *.rtp in ffG53a5 and ffG53a6 (CH2r vs CH2R)

[Diana Lousa]

Hello,

I noticed that there is an inconsistency between the files ffG53a6nb.itp and
ffG53a6.rtp, and between the corresponding files in the ffG53a5 .
The atom type that is used for some CH2 atoms inside rings (e.g. CB CG CD in
Proline) is defined as CH2r type in the fG53a6nb.itp file :

CH2r    6     0.000      0.000     A  0.0073342096  2.8058209e-05

However, it is defined as CH2R in the ffG53a6.rtp file, in the residues that
contain this type of atom. As an example,  for Proline, the definitions are:

[ PRO ]
 [ atoms ]
    N     N     0.00000     0
   CA   CH1     0.00000     1
   CB  CH2R     0.00000     1
   CG  CH2R     0.00000     2
   CD  CH2R     0.00000     2
    C     C       0.450     3
    O     O      -0.450     3

Is GROMACS case insensitive? Can I run simulations, using ffG53a6, without
worrying about this?


Thanks in advance.



-- 
Diana Lousa
PhD student
Protein Modelling Laboratory
ITQB/UNL
Oeiras, Portugal
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