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[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 ff6eccb..e6f630d 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1639,10 +1639,10 @@ 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
-      if (aa.ne.aa_aq(itypi,itypj)) write(63,'(2e10.5)')
-     &(aa-aa_aq(itypi,itypj)),(bb-bb_aq(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??"
-      print *,sslipi,sslipj,bordlipbot,zi,zj
+C      print *,sslipi,sslipj,bordlipbot,zi,zj
       dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
       xj_safe=xj
       yj_safe=yj
@@ -10141,7 +10141,8 @@ C lipbufthick is thickenes of lipid buffore
          gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
 C         gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
 
-C         print *,"doing sccale for lower part"
+C        print *,"doing sccale for lower part"
+C         print *,i,sslip,fracinbuf,ssgradlip
         elseif (positi.gt.bufliptop) then
          fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
          sslip=sscalelip(fracinbuf)
@@ -10151,6 +10152,7 @@ C         print *,"doing sccale for lower part"
          gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
 C         gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
 C          print *, "doing sscalefor top part"
+C         print *,i,sslip,fracinbuf,ssgradlip
         else
          eliptran=eliptran+pepliptran
 C         print *,"I am in true lipid"
@@ -10163,7 +10165,7 @@ C       print *, "nic nie bylo w lipidzie?"
 C now multiply all by the peptide group transfer factor
 C       eliptran=eliptran*pepliptran
 C now the same for side chains
-C       do i=1,1
+CV       do i=1,1
        do i=ilip_start,ilip_end
         if (itype(i).eq.ntyp1) cycle
         positi=(mod(c(3,i+nres),boxzsize))
@@ -10183,9 +10185,9 @@ C lipbufthick is thickenes of lipid buffore
          ssgradlip=-sscagradlip(fracinbuf)/lipbufthick
          eliptran=eliptran+sslip*liptranene(itype(i))
          gliptranx(3,i)=gliptranx(3,i)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
          gliptranc(3,i-1)= gliptranc(3,i-1)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
 C         print *,"doing sccale for lower part"
         elseif (positi.gt.bufliptop) then
          fracinbuf=1.0d0-
@@ -10194,9 +10196,9 @@ C         print *,"doing sccale for lower part"
          ssgradlip=sscagradlip(fracinbuf)/lipbufthick
          eliptran=eliptran+sslip*liptranene(itype(i))
          gliptranx(3,i)=gliptranx(3,i)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
          gliptranc(3,i-1)= gliptranc(3,i-1)
-     &+ssgradlip*liptranene(itype(i))/2.0d0
+     &+ssgradlip*liptranene(itype(i))
 C          print *, "doing sscalefor top part",sslip,fracinbuf
         else
          eliptran=eliptran+liptranene(itype(i))