projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Update
[unres.git]
/
source
/
wham
/
src
/
energy_p_new.F
diff --git
a/source/wham/src/energy_p_new.F
b/source/wham/src/energy_p_new.F
index
27f9010
..
e57397b
100644
(file)
--- a/
source/wham/src/energy_p_new.F
+++ b/
source/wham/src/energy_p_new.F
@@
-3100,8
+3100,8
@@
c
nbi=nbondterm(iti)
if (nbi.eq.1) then
diff=vbld(i+nres)-vbldsc0(1,iti)
nbi=nbondterm(iti)
if (nbi.eq.1) then
diff=vbld(i+nres)-vbldsc0(1,iti)
-c write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-c & AKSC(1,iti),AKSC(1,iti)*diff*diff
+ write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+ & AKSC(1,iti),AKSC(1,iti)*diff*diff
estr=estr+0.5d0*AKSC(1,iti)*diff*diff
do j=1,3
gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
estr=estr+0.5d0*AKSC(1,iti)*diff*diff
do j=1,3
gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
@@
-3130,8
+3130,8
@@
c & AKSC(1,iti),AKSC(1,iti)*diff*diff
usum=usum+uprod1
usumsqder=usumsqder+ud(j)*uprod2
enddo
usum=usum+uprod1
usumsqder=usumsqder+ud(j)*uprod2
enddo
-c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
-c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+ write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
+ & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
estr=estr+uprod/usum
do j=1,3
gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
estr=estr+uprod/usum
do j=1,3
gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
@@
-4534,7
+4534,7
@@
c amino-acid residues.
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
-c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
esccor=0.0D0
do i=itau_start,itau_end
esccor_ii=0.0D0
esccor=0.0D0
do i=itau_start,itau_end
esccor_ii=0.0D0