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Working gradient for PBC
[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
e56e104
..
6d6e18c
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-2871,7
+2871,7
@@
C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+2).eq.ntyp1
& .or. itype(i+3).eq.ntyp1
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+2).eq.ntyp1
& .or. itype(i+3).eq.ntyp1
-c & .or. itype(i-1).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
& ) cycle
dxi=dc(1,i)
& .or. itype(i+4).eq.ntyp1
& ) cycle
dxi=dc(1,i)
@@
-2918,6
+2918,8
@@
C Condition for being inside the proper box
& .or. itype(i+3).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
& .or. itype(i+5).eq.ntyp1
& .or. itype(i+3).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
& .or. itype(i+5).eq.ntyp1
+ & .or. itype(i).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
& ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
& ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
@@
-2970,6
+2972,7
@@
c
do i=iatel_s,iatel_e
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+2).eq.ntyp1
do i=iatel_s,iatel_e
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+2).eq.ntyp1
+ & .or. itype(i-1).eq.ntyp1
& ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
& ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
@@
-3012,6
+3015,7
@@
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
c write (iout,*) i,j,itype(i),itype(j)
if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
& .or.itype(j+2).eq.ntyp1
c write (iout,*) i,j,itype(i),itype(j)
if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
& .or.itype(j+2).eq.ntyp1
+ & .or.itype(j-1).eq.ntyp1
&) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j
&) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j