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dzialajacy wham+poprawka w funckji energi+ poprawka w czytaniu
[unres.git]
/
source
/
wham
/
src-M
/
energy_p_new.F
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
b5e9340
..
af921d0
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-3095,7
+3095,7
@@
c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
endif
enddo
endif
enddo
- estr=0.5d0*AKP*estr
+ estr=0.5d0*AKP*estr+estr1
c
c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
c
c
c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
c
@@
-4360,7
+4360,8
@@
c lprn=.true.
etors=0.0D0
do i=iphi_start,iphi_end
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
etors=0.0D0
do i=iphi_start,iphi_end
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21) cycle
+ & .or. itype(i).eq.21
+ & .or. itype(i-3).eq.ntyp1) cycle
if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
@@
-4454,7
+4455,8
@@
c lprn=.true.
etors_d=0.0D0
do i=iphi_start,iphi_end-1
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
etors_d=0.0D0
do i=iphi_start,iphi_end-1
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+ & .or. itype(i).eq.21 .or. itype(i+1).eq.21
+ & .or. itype(i-3).eq.ntyp1) cycle
if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
& goto 1215
itori=itortyp(itype(i-2))
if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
& goto 1215
itori=itortyp(itype(i-2))