[gmx-users] g_angle - Order of Legendre polynomial for ACF - BUG ?

[Dennis Glass]

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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