From: Adam Sieradzan Date: Fri, 31 Mar 2017 10:55:06 +0000 (+0200) Subject: correction of TiO2 param X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=be54b656e9742d8754587c42733a5fe543a3a1a4 correction of TiO2 param --- diff --git a/PARAM/TiO2_fin.parm b/PARAM/TiO2_fin.parm index 3a77d65..a03bc3b 100644 --- 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