********> bugfix.92.2nd
********> only use if you have already installed 
********> bugfix.92 (dated 10/13/97)

Correction Author: Mats Eriksson & David A. Pearlman 
Correction Date: 11/6/97

Programs: GIBBS

Severity: Modest


Problem: 

       When using namelist input, if one attempts to set the molecular 
       cap pointer NATCAP by setting IVCAP = 1 and NATCAP > 0, NATCAP
       will be reset to 0.

       This problem only manifests itself when namelist format input
       is used (not when number-in-columns format input is used). And
       this problem only occurs when IVCAP = 1.
       
Affects: 

       The cap atom pointer will be improperly set to 0.

Cause: 

       Internally, the program expected the variable to be used as
       NATCAP to be read in as MATCAP when IVCAP=1. This was not
       being done for the namelist input.

Fix:  Make the following changes to routine MDREAD

*** mdread.f	Thu Nov 06 15:11:39 1997
--- mdread.f	Thu Nov 06 15:12:50 1997
***************
*** 634,644 ****
        NRCP = NTR
        ISHAKE = 1
  C
- C NATCAP will be set by the call to RDPARM.  Subsecquently, we will overwrite
- C this value with the user-specified value stored in MATCAP.  if IVAP = =1
- C
-       MATCAP = NATCAP
- C
  C IF INTR.GT.0, then the user is reading in internal restraints;
  c We cannot read these here, because if the user speifies
  c a restraint to be "current value", we cannot yet calculate
--- 634,639 ----
***************
*** 1013,1018 ****
--- 1008,1015 ----
  C Reset the cap information, if required:
  C ---------------------------------------
  C
+       MATCAP = NATCAP
+       NATCAP = 0
        IF(IVCAP.EQ.1) NATCAP = MATCAP
        IF(IVCAP.EQ.2) IFCAP = 0
        IF(FCAP.LE.0D+00) FCAP = 1.5D0

------------------------------------------------------------------------------
------------------------------------------------------------------------------

 
Routines affected:

     GIBBS   Routine MDREAD in file .../amber5/src/gibbs/mdread.f


-- 
    David A. Pearlman                           email: dap@vpharm.com
Vertex Pharmaceuticals Inc.                    
130 Waverly St.                   "There are only 25 great people in the world &
Cambridge, MA 02139-4242         5 of them are hamburgers..." -- Cptn Beefheart