[gmx-developers] Manual typo

Shirts, Michael R. (mrs5pt) mrs5pt at eservices.virginia.edu
Thu Aug 6 22:55:31 CEST 2015


Also filed to redmine (1796).

In Table 5.5, it lists:

Restricted dihedral as being type 11
Combined bending-torsion potential as Type 10


But it looks like it's the reverse when actually running the code, i.e.
using dihedral type 10 gives:

Incorrect number of parameters - found 5, expected 2 or 4 for Restricted
Dih..


Restricted dihedral = type 10
Combined bending-torsion == Type 11


This would also be consistent with the ordering in the table as well.

This error is in:
ftp://ftp.gromacs.org/pub/manual/manual-5.1-beta1.pdf


And earlier versions as well (at least back to 5.0.4)

Best,
~~~~~~~~~~~~
Michael Shirts
Associate Professor
Department of Chemical Engineering
University of Virginia
michael.shirts at virginia.edu
(434) 243-1821



More information about the gromacs.org_gmx-developers mailing list