Dear Dennis,
I believe your problem is due to the fact that when the
autocorrelation is
done on a dihedral angle a cos function is used instead of the angle
itself.
This is good to account for periodicity. This function is not
implemented
in the -P 1 2 3 ... if I recall correctly.
I think you can get around it by giving the data (dihedral angles
values)
to g_analyse and ask to do the autocorrelation. Or you can get into
autocorr.c and implement the function you'd need.
On May 5, 2009, at 11:58 PM, Dennis Glass wrote:
Hello,
I am facing a problem with g_angle. I want to analyse some
dihedrals. When calculating the autocorrelation function, g_angle
crashes if I want to use a Legendre polynomial for the ACF. Can I
somehow handle this problem?
The command lines are below together with the error message. I am
using version 4.0.4 of Gromacs. My indexfile contains 4 atoms.
DOES WORK:
g_angle -f run01-10.trr -oc dicorr -type dihedral -n myindexfile
DOES NOT WORK:
g_angle -f run01-10.trr -oc dicorr -type dihedral -n myindexfile -P
1 [or 2, 3]
ERROR MESSAGE:
-------------------------------------------------------
Program g_angle, VERSION 4.0.4
Source code file: autocorr.c, line: 607
Fatal error:
Incompatible options bCos && bVector (autocorr.c, 608)
-------------------------------------------------------
Thanks for your help
Dennis
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