GIBBS - Error message.

From: Miguel de Federico <miguel_at_qorws1.uab.es>
Date: Tue 19 Nov 2002 17:00:25 +0100

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.
Received on Tue Nov 19 2002 - 08:00:25 PST
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