[gmx-users] error in improper dihedral perturbation code
gmx3 at hotmail.com
Wed Oct 5 18:07:56 CEST 2005
>From: Chris Oostenbrink <c.oostenbrink at few.vu.nl>
>Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>To: gmx-users at gromacs.org
>CC: Chris Oostenbrink <c.oostenbrink at few.vu.nl>,Chris de Graaf
><degraaf at few.vu.nl>
>Subject: [gmx-users] error in improper dihedral perturbation code
>Date: Wed, 05 Oct 2005 16:33:56 +0200
>We have found an error in the calculation of the derivative of the
>potential energy with respect to the coupling parameters lambda in cases
>where the zero-energy reference angle of an improper dihedral was modified.
>This could be traced back to the (confusing) fact that the zero-energy
>angle is given in degrees, while the improper dihedral force constant is
>given in kJ/mol/rad2.
Thank you for reporting this bug.
I have found the same problem in the proper dihedrals.
It has been fixed for the 3.3 release.
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