projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
corrections to numerical and sccor analytical gradient
[unres.git]
/
source
/
unres
/
src_MD
/
intcartderiv.F
diff --git
a/source/unres/src_MD/intcartderiv.F
b/source/unres/src_MD/intcartderiv.F
index
889bedd
..
e3ae39d
100644
(file)
--- a/
source/unres/src_MD/intcartderiv.F
+++ b/
source/unres/src_MD/intcartderiv.F
@@
-199,7
+199,7
@@
c Obtaining the gamma derivatives from sine derivative
dsintau(j,1,2,i)=
& -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
& -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
dsintau(j,1,2,i)=
& -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
& -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
-c write(iout,*) "dsintau", dsintau(j,1,2,i)
+c write(iout,*) "dsintau", dsintau(j,1,1,i),dsintau(j,1,2,i)
dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
@@
-226,7
+226,9
@@
c write (iout,*) "else",i
enddo
endif
c do k=1,3
enddo
endif
c do k=1,3
-c write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
+c write(iout,*) "tu",1,i,k,(dtauangle(j,1,k,i),j=1,3)
+c write(iout,*) "tu",2,i,k,(dtauangle(j,2,k,i),j=1,3)
+c write(iout,*) "tu",3,i,k,(dtauangle(j,3,k,i),j=1,3)
c enddo
enddo
CC Second case Ca...Ca...Ca...SC
c enddo
enddo
CC Second case Ca...Ca...Ca...SC