Fixed documentation issue described in redmine issue 681.

Added warning line to terminal output about interpretation of results.

Change-Id: I92fdc8a1a641b7db534b0da1f483ecdcb5592b6b

diff --git a/src/tools/gmx_dielectric.c b/src/tools/gmx_dielectric.c
index 17e0ae3b4b8a22e77820e789ab07568a6e171ada..33a5c8b385e55088cd4b25da4b7b762f6b36eea0 100644 (file)
--- a/src/tools/gmx_dielectric.c
+++ b/src/tools/gmx_dielectric.c
@@ -198,8 +198,6 @@ int gmx_dielectric(int argc,char *argv[])
     "[TT]g_dielectric[tt] calculates frequency dependent dielectric constants",
     "from the autocorrelation function of the total dipole moment in",
     "your simulation. This ACF can be generated by [TT]g_dipoles[tt].",
-    "For an estimate of the error you can run g_statistics on the",
-    "ACF, and use the output thus generated for this program.",
     "The functional forms of the available functions are:[PAR]",
     "One parameter:    y = Exp[-a1 x],[BR]",
     "Two parameters:   y = a2 Exp[-a1 x],[BR]",
@@ -216,7 +214,7 @@ int gmx_dielectric(int argc,char *argv[])
     "known as the Cole-Cole plot, in which the imaginary",
     "component is plotted as a function of the real component.",
     "For a pure exponential relaxation (Debye relaxation) the latter",
-    "plot should be one half of a circle."
+    "plot should be one half of a circle.",
   };
   t_filenm fnm[] = {
     { efXVG, "-f", "dipcorr",ffREAD  },
@@ -270,6 +268,10 @@ int gmx_dielectric(int argc,char *argv[])
   parse_common_args(&argc,argv,PCA_CAN_TIME | PCA_CAN_VIEW | PCA_BE_NICE,
                    NFILE,fnm,asize(pa),pa,asize(desc),desc,0,NULL,&oenv);
   please_cite(stdout,"Spoel98a");
+  printf("WARNING: non-polarizable models can never yield an infinite\n"
+        "dielectric constant that is different from 1. This is incorrect\n"
+        "in the reference given above (Spoel98a).\n\n"); 
+
   
   nx     = read_xvg(opt2fn("-f",NFILE,fnm),&yd,&ny);
   dt     = yd[0][1] - yd[0][0];