Further patches to fluctuation code and density of states code.

diff --git a/src/tools/gmx_dos.c b/src/tools/gmx_dos.c
index a41b6fdc2123587e0f963b549bb6d9f62b96d387..70041b3a30560db6d13fe6f581ad7cdfebf2544e 100644 (file)
--- a/src/tools/gmx_dos.c
+++ b/src/tools/gmx_dos.c
@@ -488,7 +488,7 @@ int gmx_dos(int argc,char *argv[])
     f = calc_fluidicity(Delta,toler);
     y = calc_y(f,Delta,toler);
     z = calc_compress(y);
-    Sig = 5.0/3.0;
+    Sig = BOLTZ*(5.0/2.0+log(2*M_PI*BOLTZ*Temp/(sqr(PLANCK))*V/(f*Natom)));
     Shs = Sig+calc_Shs(f,y);
     rho = (tmass*AMU)/(V*NANO*NANO*NANO);
     sigHS = pow(6*y*V/(M_PI*Natom),1.0/3.0);