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
