[gmx-users] g_chi again
quantix1 at gmx.de
quantix1 at gmx.de
Fri May 2 12:17:01 CEST 2003
I have edited the aminoacids.dat file and the simulations have run fine
However, the i j k l in chi.log do not correspond to atoms describing phi,
and omega. Does anyone have an explanation for that. What could I have done
> 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.
> _____________ _______________________________________________________
> | | |
> | _ _ ___,| K. Anton Feenstra |
> | / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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