chyba dzialajacy lipid

diff --git a/source/unres/src_MD-M/COMMON.SCCOR b/source/unres/src_MD-M/COMMON.SCCOR
index 7952bd1..b3e6a6d 100644 (file)
--- a/source/unres/src_MD-M/COMMON.SCCOR
+++ b/source/unres/src_MD-M/COMMON.SCCOR
@@ -12,7 +12,7 @@ cc Parameters of the SCCOR term
      &    nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),
      &    vlor1sccor(maxterm_sccor,20,20),
      &    vlor2sccor(maxterm_sccor,20,20),
-     &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
+     &    vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,-1:maxres2,10),
      &    dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
      &    dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
      &    domicron(3,3,3,maxres2)

diff --git a/source/unres/src_MD-M/MD_A-MTS.F b/source/unres/src_MD-M/MD_A-MTS.F
index 30f6ab1..2dc00c1 100644 (file)
--- a/source/unres/src_MD-M/MD_A-MTS.F
+++ b/source/unres/src_MD-M/MD_A-MTS.F
@@ -230,6 +230,7 @@ c Variable time step algorithm.
 #endif
         endif
         if (mod(itime,ntwx).eq.0) then
+          write(iout,*) 'time=',itime
 C          call check_ecartint
           call returnbox
           write (tytul,'("time",f8.2)') totT

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 931f56f..0044ec5 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1623,7 +1623,7 @@ C what fraction I am in
 C lipbufthick is thickenes of lipid buffore
          sslipj=sscalelip(fracinbuf)
          ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick
-        elseif (zi.gt.bufliptop) then
+        elseif (zj.gt.bufliptop) then
          fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick)
          sslipj=sscalelip(fracinbuf)
          ssgradlipj=sscagradlip(fracinbuf)/lipbufthick
@@ -1825,12 +1825,12 @@ C the energy transfer exist
         if (zi.lt.buflipbot) then
 C what fraction I am in
          fracinbuf=1.0d0-
-     &        ((positi-bordlipbot)/lipbufthick)
+     &        ((zi-bordlipbot)/lipbufthick)
 C lipbufthick is thickenes of lipid buffore
          sslipi=sscalelip(fracinbuf)
          ssgradlipi=-sscagradlip(fracinbuf)/lipbufthick
         elseif (zi.gt.bufliptop) then
-         fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
+         fracinbuf=1.0d0-((bordliptop-zi)/lipbufthick)
          sslipi=sscalelip(fracinbuf)
          ssgradlipi=sscagradlip(fracinbuf)/lipbufthick
         else
@@ -1893,12 +1893,12 @@ C the energy transfer exist
         if (zj.lt.buflipbot) then
 C what fraction I am in
          fracinbuf=1.0d0-
-     &        ((positi-bordlipbot)/lipbufthick)
+     &        ((zj-bordlipbot)/lipbufthick)
 C lipbufthick is thickenes of lipid buffore
          sslipj=sscalelip(fracinbuf)
          ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick
-        elseif (zi.gt.bufliptop) then
-         fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
+        elseif (zj.gt.bufliptop) then
+         fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick)
          sslipj=sscalelip(fracinbuf)
          ssgradlipj=sscagradlip(fracinbuf)/lipbufthick
         else
@@ -5143,7 +5143,6 @@ cgrad        enddo
             ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
           enddo
         endif
-       endif
       enddo
       ehpb=0.5D0*ehpb
       return

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index 17e59a8..2a6180a 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -256,20 +256,30 @@ C Initialize the bridge arrays
        jhpb(i)=0
       enddo
 C Initialize correlation arrays
-      do i=-maxtor,maxtor
+      do i=1,maxres
        do k=1,2
         b1(k,i)=0.0
         b2(k,i)=0.0
         b1tilde(k,i)=0.0
 c        b2tilde(k,i)=0.0
         do j=1,2
+C        CC(j,k,i)=0.0
+C        Ctilde(j,k,i)=0.0
+C        DD(j,k,i)=0.0
+C        Dtilde(j,k,i)=0.0
+        EE(j,k,i)=0.0
+        enddo
+       enddo
+      enddo
+      do i=-maxtor,maxtor
+       do k=1,2
+        do j=1,2
         CC(j,k,i)=0.0
         Ctilde(j,k,i)=0.0
         DD(j,k,i)=0.0
         Dtilde(j,k,i)=0.0
-        EE(j,k,i)=0.0
         enddo
-       enddo
+      enddo
       enddo
 C
 C Initialize timing.

diff --git a/source/unres/src_MD-M/parmread.F b/source/unres/src_MD-M/parmread.F
index 9ba2044..5d45e14 100644 (file)
--- a/source/unres/src_MD-M/parmread.F
+++ b/source/unres/src_MD-M/parmread.F
@@ -1006,6 +1006,7 @@ c        Dtilde(2,2,i)=0.0d0
         EEold(2,1,-i)=-b(12,i)+b(13,i)
         EEold(1,2,-i)=-b(12,i)-b(13,i)
         write(iout,*) "TU DOCHODZE"
+        print *,"JESTEM"
 c        ee(1,1,i)=1.0d0
 c        ee(2,2,i)=1.0d0
 c        ee(2,1,i)=0.0d0
@@ -1118,7 +1119,7 @@ C now we start reading lipid
        read (isidep,*,end=1161,err=1161)(epslip(i,j),j=i,ntyp)
        print *,"WARNING!!"
        do j=1,ntyp
-       epslip(i,j)=epslip(i,j)+0.5d0
+       epslip(i,j)=epslip(i,j)+0.05d0
        enddo
       enddo
 C For the GB potential convert sigma'**2 into chi'