bugfix w contact parm

diff --git a/PARAM/contact_ext.3.parm b/PARAM/contact_ext.3.parm
index 00b8659..8e59ad1 100644 (file)
--- a/PARAM/contact_ext.3.parm
+++ b/PARAM/contact_ext.3.parm
@@ -498,10 +498,11 @@
   0.53066821  0.05034669  3.92004157  3.0  sme arg
   0.33560623 -0.08136851  4.49980555  2.0  sme lys
   0.49366704 -0.10767906  3.76955189  2.7  sme pro
-  0.47168906 -0.01389221  3.62448254  3.4  sme sem
+  0.47168906 -0.01389221  3.62448254  3.4  sme sme
   0.38809483  0.05839704  3.69650927  3.8  sme dbz
   0.41902197 -0.08043824  3.17380260  3.3  sme aib
   0.41902197 -0.08043824  3.17380260  3.3  sme abu
+  0.36262117 -0.19622749  4.17039421  2.4  dbz cys
   0.26128467  0.01513555  3.69650927  3.8  dbz met
   0.20490480 -0.09214195  4.22979013  3.0  dbz phe
   0.28320764 -0.11272094  4.28523432  2.8  dbz ile
@@ -573,4 +574,3 @@
   0.35531356 -0.07100358  3.61044593  2.4  ala dbz
   0.32491593  0.00199416  3.48648915  1.4  ala aib
   0.32491593  0.00199416  3.48648915  1.4  ala abu
-

diff --git a/source/unres/src_MD-M/COMMON.LOCAL b/source/unres/src_MD-M/COMMON.LOCAL
index 6e13319..07ac66d 100644 (file)
--- a/source/unres/src_MD-M/COMMON.LOCAL
+++ b/source/unres/src_MD-M/COMMON.LOCAL
@@ -13,7 +13,7 @@ C Parameters of the side-chain probability distribution
      &    nlob(ntyp1)
 C Parameters of ab initio-derived potential of virtual-bond-angle bending
       integer nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,ndouble,
-     & ithetyp(ntyp1),nntheterm
+     & ithetyp(-ntyp1:ntyp1),nntheterm
       double precision aa0thet(-maxthetyp1:maxthetyp1,
      &-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2),
      & aathet(maxtheterm,-maxthetyp1:maxthetyp1,