projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
dzialajacy grad check....
[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
2068031
..
dd4db24
100644
(file)
--- a/
source/unres/src_MD/intcartderiv.F
+++ b/
source/unres/src_MD/intcartderiv.F
@@
-334,13
+334,13
@@
c Obtaining the gamma derivatives from sine derivative
ctgt=cost/sint
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
ctgt=cost/sint
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
- dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,1,i-1)
- & -(fac0*vp1(j)+sing*dc_norm2(j,i-2+nres))
+ dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+ & -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
& *vbld_inv(i-2+nres)
dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
dsintau(j,3,2,i)=
& *vbld_inv(i-2+nres)
dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
dsintau(j,3,2,i)=
- & -sing*(ctgt1*domicron(j,2,2,i-1)+ctgt*domicron(j,1,1,i))
- & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1+nres)
+ & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
+ & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
c Bug fixed 3/24/05 (AL)
dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
@@
-352,18
+352,19
@@
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
c Obtaining the gamma derivatives from cosine derivative
else
do j=1,3
c Obtaining the gamma derivatives from cosine derivative
else
do j=1,3
- dcostau(j,3,1,i)=fac1*dcosomicron(j,2,1,i-1)+fac3*
- & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+ dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+ & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
& dc_norm2(j,i-2+nres))/vbld(i-2+nres)
dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
& dc_norm2(j,i-2+nres))/vbld(i-2+nres)
dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
- dcostau(j,3,2,i)=fac1*dcosomicron(j,2,2,i-1)+fac2*
- & dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,2,i-1)+fac4*
+ dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+ & dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
& dcosomicron(j,1,1,i)
dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
& dcosomicron(j,1,1,i)
dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
- & dcostau(j,3,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
+ & dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
+ write(iout,*) "else",i
enddo
endif
enddo
enddo
endif
enddo