zmiany w parametrach
authorAdam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Wed, 5 Mar 2014 04:34:42 +0000 (05:34 +0100)
committerAdam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Wed, 5 Mar 2014 04:34:42 +0000 (05:34 +0100)
PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3_new

index e271695..90b2fd8 100644 (file)
@@ -13,15 +13,15 @@ Gly
   -0.370576187607876
    0.000000000000000
    0.000000000000000
-   1.690252960
-  -2.488163589
-   1.727273644
-  56.61546765
- -62.71714580
-  12.68062303
+   0.188851000
+  -0.278001100
+   0.192987300
+   0.271815900
+  -0.301110600
+   0.060880800
    0.000
    0.000
-  -2.32212082
+  -0.23221208
 Ala
    0.000000000000000
    0.500261572719827
@@ -36,15 +36,15 @@ Ala
   0.399942874780603
   -0.543778421330412
    0.400478498916355
-  -1.608709643
-   3.552458989
-  -3.667240262
- -10.99031979
-  19.19608239
- -13.13924373
+   0.077356800
+  -0.170824400
+   0.176343800
+   0.183874200
+  -0.311161200
+   0.219826900
    0.000
    0.000
-  -4.629544339
+  -0.4629844339
 Pro
    0.000000000000000
   -1.286480000000000
@@ -59,12 +59,12 @@ Pro
    0.103179000000000
    0.316367000000000
    0.045277200000000
-  -0.031711477
-   0.052984626
-   0.0355027026
-   6.4333097
-  41.31123532
- -83.03293577
+   0.026985200
+  -0.045087800
+  -0.029806600
+   0.048920100
+   0.329346800
+  -0.631398100
    0.00
    0.00
   -0.935443555