********> bugfix.36 Correction Author: David A. Pearlman Correction Date: 3/6/92 Programs: GIBBS Severity: slight Problem: The Gibbs manual was slightly inconsistent with the namelist. The variable named "ICORC" in recent copies of the manual is named "NCORC" in the namelist input. Older copies of the manual give the variable name as "NCORC", consistent with the namelist. This different is completely inconsequential if you are not using namelist-type input (i.e. if you are using formatted numbers-in-columns input). Affects: An attempt to specify a value for "ICORC" in the namelist input would result in an "unrecognized variable name" error from the namelist reading routine. "NCORC" could be used successfully. Note that the unit 6 output refers to "ICORC" which is set on the basis of NCORC. Cause: Sometime after the first distribution of Amber4, the variable name "NCORC" in the manual mistakenly got changed to "ICORC". Fix: Make the following changes to the gibbs documentation file .../amber4/doc/gibbs.me. In addition, you should make a note of the change to your bound copy of the manual, if you have a later edition. Do a global change of all occurrances of ICORC to NCORC. This variable occurs in the following lines (grepped from the file): ------------------- (ICORC=1), the contribution to the free energy from such constraints will be - 9 - NTC , NTCC , NCONP , TOL, TOLR2, ICORC, ISHKFL 9.6 ICORC Constraint energy flag. If ICORC=1 is specified, the program will determine which atoms If no constraints are changing with lambda, be sure to set ICORC=0. (ICORC = 1, line 9), \f2all\fC intra-perturbed group non-bonded (when ICORC=1, 1-4's are not broken out separately). ICORC=1, line 9), the free energy at lambda\(+-d_lambda is recalculated when ICORC=1. If ICORC = 1 (line 9), then an effective "potential of mean When calculating PMF-type energies (if ICORC=1), coordinates to be $lambda$-dependent constraints. By setting ICORC=1 (line 9), simply by setting ICORC=1. ------------------- Temporary workarounds: If you are using namelist-type input, be sure to use NCORC rather than ICORC. Routines affected: GIBBS Manual .../amber4/doc/gibbs.me