Correction Author: David A. Pearlman Correction Date: 10/24/91 Programs: sander Severity: Moderate Problem: If the user requests that restraint values be written to the file "DUMPAVE" by including a DISAVI/ANGAVI/TORAVI change instruction, and the total number of restraints in the system exceeds 8, only the last MOD(total_#_restraints,9) restraints will be reported. This bug does *not* affect energies, trajectories or any other feature of the program. Affects: The number of values reported in the DUMPAVE file will not match the number of restraints in your system. Cause: The logical expression in an IF statement was improperly stated, resulting in an logical expression which never evaluated to .true. The executable statement associated with the IF statement was required to write out the requested values. Fix: In routine NMRNRG (file amber4/src/sander/nmrnrg.f), make the following change: old line: IF (MOD(I,IBFMAX).EQ.IBFMAX) * WRITE(IDUMPU,9002) (RBUFF(JJ),JJ=1,IBFMAX) new line: IF (MOD(I,IBFMAX).EQ.0) * WRITE(IDUMPU,9002) (RBUFF(JJ),JJ=1,IBFMAX) (only change the second occurance of "IBFMAX" in the line to "0") Temporary workarounds: None. The change must be incorporated for the restraints to be properly written to the DUMPAVE file. Routines affected: SANDER: Routine NMRNRG in file .../amber4/src/sander/nmrnrg.f