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working shielding
[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
9961837
..
edbf1bc
100644
(file)
--- a/
source/unres/src_MD-M/gradient_p.F
+++ b/
source/unres/src_MD-M/gradient_p.F
@@
-346,6
+346,7
@@
C-------------------------------------------------------------------------
include 'COMMON.VAR'
include 'COMMON.MD'
include 'COMMON.SCCOR'
include 'COMMON.VAR'
include 'COMMON.MD'
include 'COMMON.SCCOR'
+ include 'COMMON.SHIELD'
C
C Initialize Cartesian-coordinate gradient
C
C
C Initialize Cartesian-coordinate gradient
C
@@
-357,6
+358,9
@@
C
gvdwc_scp(j,i)=0.0D0
gvdwc_scpp(j,i)=0.0d0
gelc (j,i)=0.0D0
gvdwc_scp(j,i)=0.0D0
gvdwc_scpp(j,i)=0.0d0
gelc (j,i)=0.0D0
+ gshieldx(j,i)=0.0d0
+ gshieldc(j,i)=0.0d0
+ gshieldc_loc(j,i)=0.0d0
gelc_long(j,i)=0.0D0
gradb(j,i)=0.0d0
gradbx(j,i)=0.0d0
gelc_long(j,i)=0.0D0
gradb(j,i)=0.0d0
gradbx(j,i)=0.0d0
@@
-388,8
+392,12
@@
C
C grad_shield_side is Cbeta sidechain gradient
do kk=1,maxshieldlist
grad_shield_side(j,kk,i)=0.0d0
C grad_shield_side is Cbeta sidechain gradient
do kk=1,maxshieldlist
grad_shield_side(j,kk,i)=0.0d0
+ grad_shield_loc(j,kk,i)=0.0d0
+
C grad_shield_side_ca is Calfa sidechain gradient
C grad_shield_side_ca is Calfa sidechain gradient
- grad_shield_side_ca(j,kk,i)=0.0d0
+
+
+C 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