projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Shielding part 2
[unres.git]
/
source
/
unres
/
src_MD-M
/
gradient_p.F
diff --git
a/source/unres/src_MD-M/gradient_p.F
b/source/unres/src_MD-M/gradient_p.F
index
acd4472
..
9961837
100644
(file)
--- a/
source/unres/src_MD-M/gradient_p.F
+++ b/
source/unres/src_MD-M/gradient_p.F
@@
-384,6
+384,13
@@
C
gliptranc(j,i)=0.0d0
gliptranx(j,i)=0.0d0
gradafm(j,i)=0.0d0
gliptranc(j,i)=0.0d0
gliptranx(j,i)=0.0d0
gradafm(j,i)=0.0d0
+ grad_shield(j,i)=0.0d0
+C grad_shield_side is Cbeta sidechain gradient
+ do kk=1,maxshieldlist
+ grad_shield_side(j,kk,i)=0.0d0
+C grad_shield_side_ca is Calfa sidechain gradient
+ grad_shield_side_ca(j,kk,i)=0.0d0
+ enddo
do intertyp=1,3
gloc_sc(intertyp,i,icg)=0.0d0
enddo
do intertyp=1,3
gloc_sc(intertyp,i,icg)=0.0d0
enddo