AMBER Archive (2002)

Subject: GIBBS - Error message.

From: Miguel de Federico (miguel_at_qorws1.uab.es)
Date: Tue Nov 19 2002 - 10:00:25 CST

I'm trying to run a FEP calculation for first time, and I get an error
message in the output file. The output file ends as follows...

...
...
                  READING ATOMIC COORDINATES AND VELOCITIES
                  -----------------------------------------

 Title: c6x
 Number of triangulated 3-point waters found: 575

 Solute/solvent pointers:
     IPTSOL= 1 NATRCM= 20
     IPTRES= 0 IPTATM= 0
     NSPSOL= 2 NSPSTR= 20
     NSOLUT= 1745 NATOM = 1745

| Total accumulated time: 0.27 (seconds) / 0.00 (hours)
 %GIBBS-I-NEWRUN, Begining NRUN = 1

 Error (PEPHI): non integral periodicity for torsion:
   0- 6- 9- 12 N= 0.0000 Phi= 0.0000

 Could anybody tell me what this means? Is something about the
parameters?

 Thank you in advance,

Miguel.