[gmx-users] .mdp => Dihedral Angles conflict Bond Constraints ?

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Jul 7 08:29:36 CEST 2009

Hi Lin,

> lincs-warnangle       =       30
> this allows each covalent bond to rotate at most 30 degrees....

This line says to issue a warning when a bond rotates more than 30
degrees. It doesn't say lincs-maxangle or something along those lines,
indicating prohibiting such rotations.


Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

More information about the gromacs.org_gmx-users mailing list