Zmiany w potencjalach

diff --git a/.gitignore b/.gitignore
index d5a5c53..9f10509 100644 (file)
--- a/.gitignore
+++ b/.gitignore
@@ -27,3 +27,6 @@ bin/unres/MD/unres_ifort_MPICH_GAB_czyt.exe
 bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
 DIL/
 compinfo
+build_devel/
+build_theta/
+period_build/

diff --git a/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3_new b/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3_new
index 231618e..e271695 100644 (file)
--- a/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3_new
+++ b/PARAM/fourier_opt_ext.parm.1igd_hc_iter3_3_new
@@ -13,15 +13,15 @@ Gly
   -0.370576187607876
    0.000000000000000
    0.000000000000000
-   1.000000000000000
-   0.500000000000000
-   0.500000000000000
-   1.000000000000000
-   1.000000000000000
-   1.500000000000000
-   1.500000000000000
-   2.000000000000000
-   2.000000000000000
+   1.690252960
+  -2.488163589
+   1.727273644
+  56.61546765
+ -62.71714580
+  12.68062303
+   0.000
+   0.000
+  -2.32212082
 Ala
    0.000000000000000
    0.500261572719827
@@ -32,19 +32,19 @@ Ala
    2.302365702770721
   -0.532502145482045
   -1.596421505165690
-   1.276301651241011
-   0.399942874780603
+  1.276301651241011
+  0.399942874780603
   -0.543778421330412
    0.400478498916355
-   1.000000000000000
-   0.500000000000000
-   0.500000000000000
-   1.000000000000000
-   1.000000000000000
-   1.500000000000000
-   1.500000000000000
-   2.000000000000000
-   2.000000000000000
+  -1.608709643
+   3.552458989
+  -3.667240262
+ -10.99031979
+  19.19608239
+ -13.13924373
+   0.000
+   0.000
+  -4.629544339
 Pro
    0.000000000000000
   -1.286480000000000
@@ -59,13 +59,12 @@ Pro
    0.103179000000000
    0.316367000000000
    0.045277200000000
-   1.000000000000000
-   0.500000000000000
-   0.500000000000000
-   1.000000000000000
-   1.000000000000000
-   1.500000000000000
-   1.500000000000000
-   2.000000000000000
-   2.000000000000000
-
+  -0.031711477
+   0.052984626
+   0.0355027026
+   6.4333097
+  41.31123532
+ -83.03293577
+   0.00
+   0.00
+  -0.935443555 

diff --git a/source/unres/src_MD-M/refsys.f b/source/unres/src_MD-M/refsys.f
index 86b0524..8c58a82 100644 (file)
--- a/source/unres/src_MD-M/refsys.f
+++ b/source/unres/src_MD-M/refsys.f
@@ -1,4 +1,4 @@
-      subroutine refsys(fail)
+      subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
 c This subroutine calculates unit vectors of a local reference system
 c defined by atoms (i2), (i3), and (i4). The x axis is the axis from
 c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms