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 legendre polynomial only applies to vectors, and given a dihedral
you have only a scalar value. You can apply a Legendre polynomial to
e.g. bonds, to obtain NH order parameters.
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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