rozgrzebana minimalizacja

diff --git a/PARAM/Lip_tran_initial.parm b/PARAM/Lip_tran_initial.parm
new file mode 100644 (file)
index 0000000..4caedb9
--- /dev/null
+++ b/PARAM/Lip_tran_initial.parm
@@ -0,0 +1,21 @@
+0.02
+  -2.09251
+  -1.67129
+  -2.43220
+  -2.44579
+  -2.30991
+  -1.65770
+  -3.05723
+  -1.30442
+  -0.42122
+   0.00000
+  -0.35328
+   0.05435
+   0.29893
+   0.81526
+   0.86961
+   1.04625
+  -0.17664
+   1.37236
+   1.34518
+  -0.97831

diff --git a/PARAM/Lip_tran_initial_ext.parm b/PARAM/Lip_tran_initial_ext.parm
new file mode 100644 (file)
index 0000000..778d7a3
--- /dev/null
+++ b/PARAM/Lip_tran_initial_ext.parm
@@ -0,0 +1,25 @@
+0.2
+  -2.09251
+  -1.67129
+  -2.43220
+  -2.44579
+  -2.30991
+  -1.65770
+  -3.05723
+  -1.30442
+  -0.42122
+   0.00000
+  -0.35328
+   0.05435
+   0.29893
+   0.81526
+   0.86961
+   1.04625
+  -0.17664
+   1.37236
+   1.34518
+  -0.97831
+  -1.67129
+  -2.43220
+  -0.42122
+  -0.42122

diff --git a/source/unres/src_MIN/COMMON.SCCOR b/source/unres/src_MIN/COMMON.SCCOR
index e29cb4c..19a46d2 100644 (file)
--- a/source/unres/src_MIN/COMMON.SCCOR
+++ b/source/unres/src_MIN/COMMON.SCCOR
@@ -6,7 +6,7 @@ cc Parameters of the SCCOR term
       integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
       common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
      &    v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
-     &    v0sccor(maxterm_sccor,-ntyp:ntyp),
+     &    v0sccor(-ntyp:ntyp,-ntyp:ntyp),
      &    nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
      &    nsccortyp,
      &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),

diff --git a/source/unres/src_MIN/DIMENSIONS b/source/unres/src_MIN/DIMENSIONS
index 8f3f01c..8f4e5ae 100644 (file)
--- a/source/unres/src_MIN/DIMENSIONS
+++ b/source/unres/src_MIN/DIMENSIONS
@@ -54,7 +54,7 @@ C virtual-bond angle bending potentials
      & mmaxtheterm=maxtheterm)
 c Max number of torsional terms in SCCOR
       integer maxterm_sccor
-      parameter (maxterm_sccor=3)
+      parameter (maxterm_sccor=6)
 C Max. number of lobes in SC distribution
       integer maxlob
       parameter (maxlob=4)

diff --git a/source/unres/src_MIN/readpdb.F b/source/unres/src_MIN/readpdb.F
index 8dec8a8..08bdf96 100644 (file)
--- a/source/unres/src_MIN/readpdb.F
+++ b/source/unres/src_MIN/readpdb.F
@@ -250,8 +250,20 @@ ctest          stop
         vbld(i+1)=dist(i,i+1)
         vbld_inv(i+1)=1.0d0/vbld(i+1)
         if (i.gt.1) theta(i+1)=alpha(i-1,i,i+1)
-        if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
-
+        if (i.gt.2) then
+        if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
+        if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
+         tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+        endif
+        if (itype(i-1).ne.10) then
+         tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+         omicron(1,i)=alpha(i-2,i-1,i-1+nres)
+         omicron(2,i)=alpha(i-1+nres,i-1,i)
+        endif
+        if (itype(i).ne.10) then
+         tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+        endif
+        endif
       enddo
 c      if (unres_pdb) then
 c        if (itype(1).eq.21) then