correction in wham and UNRES for lipid and correlation

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

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 c90fc3a..64288d6 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1780,6 +1780,7 @@ C lipbufthick is thickenes of lipid buffore
      &  +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
       bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
      &  +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+C      write(iout,*) "tu,", i,j,aa_lip(itypi,itypj),bb_lip(itypi,itypj)
 C      if (aa.ne.aa_aq(itypi,itypj)) write(63,'(2e10.5)')
 C     &(aa-aa_aq(itypi,itypj)),(bb-bb_aq(itypi,itypj))
 C      if (ssgradlipj.gt.0.0d0) print *,"??WTF??"
@@ -2056,6 +2057,7 @@ C lipbufthick is thickenes of lipid buffore
      &  +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
 C      if (aa.ne.aa_aq(itypi,itypj)) write(63,'2e10.5') 
 C     &(aa-aa_aq(itypi,itypj)),(bb-bb_aq(itypi,itypj))
+C      write(iout,*) "tu,", i,j,aa,bb,aa_lip(itypi,itypj),sslipi,sslipj
       dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
       xj_safe=xj
       yj_safe=yj
@@ -5848,6 +5850,7 @@ C       Checking if it involves dummy (NH3+ or COO-) group
          if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
 C YES   vbldpDUM is the equlibrium length of spring for Dummy atom
         diff = vbld(i)-vbldpDUM
+        if (energy_dec) write(iout,*) "dum_bond",i,diff 
          else
 C NO    vbldp0 is the equlibrium lenght of spring for peptide group
         diff = vbld(i)-vbldp0
@@ -5861,6 +5864,7 @@ C NO    vbldp0 is the equlibrium lenght of spring for peptide group
 c        write (iout,'(i5,3f10.5)') i,(gradb(j,i-1),j=1,3)
 c        endif
       enddo
+      
       estr=0.5d0*AKP*estr+estr1
 c
 c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
@@ -11120,7 +11124,7 @@ C       do i=1,1
         if (itype(i).eq.ntyp1) cycle
 
         positi=(mod(((c(3,i)+c(3,i+1))/2.0d0),boxzsize))
-        if (positi.le.0) positi=positi+boxzsize
+        if (positi.le.0.0) positi=positi+boxzsize
 C        print *,i
 C first for peptide groups
 c for each residue check if it is in lipid or lipid water border area