[gmx-users] wrong calculation of dihedral angle with angle restraint?
tomas.kubar at uochb.cas.cz
Wed Nov 23 18:07:11 CET 2005
I'm trying to restrain a dihedral angle (i-j-k-l) to -24 deg. In the
course of the simulation, the structure of my molecule gets distorted
rapidly and the simulation itself crashes with segfault; it seems that
the function low_angres() in src/gmxlib/bondfree.c calculates the
dihedral angle in a wrong way - only as the angle of vectors ij and kl.
This angle differs from the definition of a dihedral angle (maybe it
even lies in the interval 0-180 deg) and consequently, the desired value
is not reached.
Do you think my interpretation is right?
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