Merge branch 'prerelease-3.2.1' of mmka.chem.univ.gda.pl:unres into prerelease-3.2.1

[unres.git] / source / wham / src / energy_p_new.F

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 9e0b2c5..13fe796 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -803,8 +803,16 @@ C
         do iint=1,nint_gr(i)
           do j=istart(i,iint),iend(i,iint)
 C in case of diagnostics    write (iout,*) "TU SZUKAJ",i,j,dyn_ss_mask(i),dyn_ss_mask(j)
+C /06/28/2013 Adasko: In case of dyn_ss - dynamic disulfide bond
+C formation no electrostatic interactions should be calculated. If it
+C would be allowed NaN would appear
             IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+C /06/28/2013 Adasko: dyn_ss_mask is logical statement wheather this Cys
+C residue can or cannot form disulfide bond. There is still bug allowing
+C Cys...Cys...Cys bond formation
               call dyn_ssbond_ene(i,j,evdwij)
+C /06/28/2013 Adasko: dyn_ssbond_ene is dynamic SS bond foration energy
+C function in ssMD.F
               evdw=evdw+evdwij
 c              if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)')
 c     &                        'evdw',i,j,evdwij,' ss'
@@ -3096,7 +3104,7 @@ c
       include 'COMMON.FFIELD'
       include 'COMMON.CONTROL'
       double precision u(3),ud(3)
-      lprn=.false.
+      logical :: lprn=.false.
       estr=0.0d0
       do i=nnt+1,nct
         diff = vbld(i)-vbldp0
@@ -3582,10 +3590,13 @@ c        call flush(iout)
           enddo
         enddo
 10      continue
-        if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
-     &   i,theta(i)*rad2deg,phii*rad2deg,
+c        lprn1=.true.
+        if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') 
+     &  'ebe',i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
+c        lprn1=.false.
         etheta=etheta+ethetai
+        
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
         gloc(nphi+i-2,icg)=wang*dethetai