[gmx-users] angle restraints and free energy calculations: For the record

David Mobley dmobley at gmail.com
Mon Jan 23 21:54:54 CET 2006


For the record, I just submitted a bugzilla on angle restraints: It seems
they don't work (get turned off, silently) when free_energy=yes in the input
(Gromacs 3.3). Output angle energies and angle energies in the log file are

This would affect anyone who used angle restraints in conjunction with free
energy calculations. I hadn't noticed before because I use the angle
restraints also *without* free energy calculations, where they work fine, so
I (naively) assumed they would work fine with free energy calculations as
well, especially since there are no warnings, etc.

David Mobley
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