[gmx-users] g_chi

[Anton Feenstra]

quantix1 at gmx.de wrote:
> Dear all,
> 
> I am trying to analyze backbone angles with g_chi. However, somehow the
> angles are not
> recognized properly by the program. I have introduced a couple of new
> residue types.
> Does this cause the problem?  I'm using the united atoms gromacs force
> field.

In the Gromacs data dir ($GMXDATA/top IIRC), there is a file called
aminoacids.dat which lists all residue names that are considered protein
AA's. g_chi should print out a line where it says it is opening the file.
You can copy it to your working directory, and append your residues.
Possibly, the first line of the file contains the number of entries in
the file and should be updated as well.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
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