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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