Correction author: David Pearlman Correction date: 8/91 Problem: To work correctly, the internal restraint routines in SANDER expect that the inflection points of the restraint well, r1->r4 and r1a->r4a, be monotonically increasing. If they are not, erroneous energies could be reported. Symptoms: Negative energies could be reported/calculated for restraints where r1->r4 are not monotonically increasing. Other notes: It is conceivable that one might inadvertently specify a non-monotonic series for a torsional restraint. E.g. one might assume it was reasonable to specify r1 = 330., r2 = 345., r3 = 15.0, and r4 = 30.0 to set up a restraint centered on 0.0 degrees. But this would lead to erroneous energies. The correct way to specify this restraint would be to use the series: r1 = -30., r2 = -15., r3 = 15., r4 = 30. Workaround: In the 4.0 version of SANDER4, the user must ensure for him/herself that each restraint is specified by a monotonic series. Fix: A check has been added to routine NMRRED which forces an error and program termination if a restraint is not specified as a monotonically increasing series. Routines affected: nmrred.f.