X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=b6540fb13c05b99ace6cd816bce754281222a498;hb=0926b2763113f3215c92641ca8c495fc5c1cb1bb;hp=9e0b2c565829ef261bd57dea94775ca634e5e05c;hpb=4b5c93ea87683a20eed9bc7ba6c4d0398d59af8c;p=unres.git

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 9e0b2c5..b6540fb 100644
--- 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