changes in ions

diff --git a/source/unres/MREMD.F90 b/source/unres/MREMD.F90
index 75062ed..3416526 100644 (file)
--- a/source/unres/MREMD.F90
+++ b/source/unres/MREMD.F90
@@ -616,7 +616,7 @@
               ugamma_cache(i,ntwx_cache)=ugamma(i)
               uscdiff_cache(i,ntwx_cache)=uscdiff(i)
             enddo
-!            call returnbox
+            call returnbox
             do i=1,nres*2
              do j=1,3
               c_cache(j,i,ntwx_cache)=c(j,i)

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index b0a94ad..ff93fc8 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -23131,7 +23131,7 @@
 !c! No charges - do nothing
            eheadtail = 0.0d0
 
-          ELSE IF (isel.eq.1 .and. iabs(Qj).eq.1) THEN
+          ELSE IF (isel.eq.1) THEN
 !c! Nonpolar-charge interactions
           if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then
             Qi=Qi*2
@@ -23146,7 +23146,7 @@
            eheadtail = epol
 !           eheadtail = 0.0d0
 
-          ELSE IF (isel.eq.3 .and. icharge(itypj).eq.2) THEN
+          ELSE IF (isel.eq.3) THEN
 !c! Dipole-charge interactions
           if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then
             Qi=Qi*2
@@ -23160,9 +23160,7 @@
           eheadtail = ECL + elj + epol
 !           eheadtail = 0.0d0
 
-          ELSE IF ((isel.eq.2.and.   &
-               iabs(Qi).eq.1).and.  &
-               nstatecat(itypi,itypj).eq.1) THEN
+          ELSE IF ((isel.eq.2)) THEN
 
 !c! Same charge-charge interaction ( +/+ or -/- )
           if ((itype(i,1).eq.27).or.(itype(i,1).eq.26).or.(itype(i,1).eq.25)) then

diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index 510a8e7..ae86ead 100644 (file)
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -4054,8 +4054,11 @@
         do i=1,nres
          if (molnum(i).eq.5) then
           c(1,i)=dmod(c(1,i),boxxsize)
+          if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
           c(2,i)=dmod(c(2,i),boxysize)
+          if (c(2,i).lt.0) c(2,i)=c(2,i)+boxysize
           c(3,i)=dmod(c(3,i),boxzsize)
+          if (c(3,i).lt.0) c(3,i)=c(3,i)+boxzsize
           c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
           c(2,i+nres)=dmod(c(2,i+nres),boxysize)
           c(3,i+nres)=dmod(c(3,i+nres),boxzsize)