correction of TiO2 param

diff --git a/PARAM/TiO2_fin.parm b/PARAM/TiO2_fin.parm
index 3a77d65..a03bc3b 100644 (file)
--- a/PARAM/TiO2_fin.parm
+++ b/PARAM/TiO2_fin.parm
@@ -6,19 +6,19 @@
  12.025   4.056  -448.084    90.596   559.212   2.482E-10 0.0 ! Leu 
   3.929   3.894  -241.329    50.844   288.017   6.165E-10 0.0 ! Val 
   0.285   5.797   738.577  -155.331  -884.672   3.662E-09 0.0 ! Trp 
- 29.509   4.046  -648.094   126.324   840.706   1.297E-10 0.0 ! Tyr 
+ 12.085   4.158  -275.901    53.658   358.248   1.287E-10 0.0 ! Tyr
   0.142   4.512     2.390    -0.478    -2.867  -3.237E-12 0.0 ! Ala 
   0.000   0.000     0.000     0.000     0.000   0.000E+00 0.0 ! Gly 
-163.545   1.976 -5996.349  1676.896  5422.473   7.455E-07 0.0 ! Thr 
-158.959   1.810 -8243.740  2491.600  6900.467   4.040E-06 0.0 ! Ser 
+  4.779   2.663   -43.436     9.048    51.955   1.735E-10 0.0 ! Thr
+ 10.487   2.236   -42.090     7.652    56.064   2.307E-11 0.0 ! Ser
   1.582   3.601   673.244  -173.206  -646.238   4.709E-08 0.0 ! Gln 
- 14.079   3.023  -693.399   159.850   741.239   2.726E-06 0.0 ! Asn 
- 19.146   2.797  -579.951   133.066   639.665   1.702E-08 0.0 ! Glu 
- 19.992   2.515  -576.973   134.999   621.292   3.119E-08 0.0 ! Asp 
+  9.692   3.299  -610.854   141.974   665.900   1.676E-08 0.0 ! Asn
+  5.499   3.891  -353.183    80.947   391.185   4.071E-09 0.0 ! Glu
+  9.527   2.826  -485.295   112.978   523.938   2.594E-08 0.0 ! Asp
   6.267   3.952  -176.750    35.322   222.723   1.641E-10 0.0 ! His 
   0.755   4.649     6.176    -0.945    -9.823   1.249E-13 0.0 ! Arg 
   0.112   5.414     8.877    -1.471   -13.249  -2.915E-13 0.0 ! Lys 
-  0.000   0.000     0.000     0.000     0.000   0.000E+00 0.0 ! Pro 
+  4.954   4.214  -188.800    37.556   238.429   1.111E-10 0.0 ! Pro 
    0.000   0.000     0.000     0.000     0.000   0.000E+00  0.00 ! Pro
    0.000   0.000     0.000     0.000     0.000   0.000E+00  0.00 ! Pro
    0.000   0.000     0.000     0.000     0.000   0.000E+00  0.00 ! Pro