projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Introduction of PBC to cluster energy and reading, turn off wham one of the debug
[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
7217542
..
752f02e
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-3330,8
+3330,8
@@
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
- write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
- & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
+c & 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)