correct in cluster (working)

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 27cfaac..18a075c 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -1026,8 +1026,8 @@ 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
-      write(iout,*) "czy jest 0", aa-aa_lip(itypi,itypj),              
-     & aa-aa_aq(itypi,itypj)
+C      write(iout,*) "czy jest 0", bb-bb_lip(itypi,itypj),              
+C     & bb-bb_aq(itypi,itypj)
       dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
       xj_safe=xj
       yj_safe=yj
@@ -1104,13 +1104,13 @@ c            if (lprn) then
             epsi=bb**2/aa
 C#define DEBUG
 #ifdef DEBUG
-            write (iout,'(2(a3,i3,2x),17(0pf7.3))')
-     &        restyp(itypi),i,restyp(itypj),j,
-     &        epsi,sigm,chi1,chi2,chip1,chip2,
-     &        eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
-     &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
-     &        evdwij
-             write (iout,*) "pratial sum", evdw,evdw_t
+C            write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+C     &        restyp(itypi),i,restyp(itypj),j,
+C     &        epsi,sigm,chi1,chi2,chip1,chip2,
+C     &        eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
+C     &        om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
+C     &        evdwij
+             write (iout,*) "pratial sum", evdw,evdw_t,e1,e2,fac,aa
 #endif
 C#undef DEBUG
 c            endif

diff --git a/source/cluster/wham/src-M/parmread.F b/source/cluster/wham/src-M/parmread.F
index 66a7672..8de6af5 100644 (file)
--- a/source/cluster/wham/src-M/parmread.F
+++ b/source/cluster/wham/src-M/parmread.F
@@ -938,6 +938,7 @@ C Calculate the "working" parameters of SC interactions.
       do i=1,ntyp
        do j=i,ntyp
          epsij=eps(i,j)
+          epsijlip=epslip(i,j)
          if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
            rrij=sigma(i,j)
           else