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changes in ions
[unres4.git]
/
source
/
unres
/
energy.F90
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
!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
!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
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
!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
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
!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