projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
dynamic disulfides are working again in md
[unres.git]
/
source
/
unres
/
src_MD
/
ssMD.F
diff --git
a/source/unres/src_MD/ssMD.F
b/source/unres/src_MD/ssMD.F
index
b425056
..
dd210e5
100644
(file)
--- a/
source/unres/src_MD/ssMD.F
+++ b/
source/unres/src_MD/ssMD.F
@@
-400,10
+400,10
@@
c-------END SECOND METHOD, CONTINUOUS SECOND DERIVATIVE
if (havebond) then
#ifndef CLUST
#ifndef WHAM
if (havebond) then
#ifndef CLUST
#ifndef WHAM
- if (dyn_ssbond_ij(i,j).eq.1.0d300) then
- write(iout,'(a15,f12.2,f8.1,2i5)')
- & "SSBOND_E_FORM",totT,t_bath,i,j
- endif
+c if (dyn_ssbond_ij(i,j).eq.1.0d300) then
+c write(iout,'(a15,f12.2,f8.1,2i5)')
+c & "SSBOND_E_FORM",totT,t_bath,i,j
+c endif
#endif
#endif
dyn_ssbond_ij(i,j)=eij
#endif
#endif
dyn_ssbond_ij(i,j)=eij
@@
-411,8
+411,8
@@
c-------END SECOND METHOD, CONTINUOUS SECOND DERIVATIVE
dyn_ssbond_ij(i,j)=1.0d300
#ifndef CLUST
#ifndef WHAM
dyn_ssbond_ij(i,j)=1.0d300
#ifndef CLUST
#ifndef WHAM
- write(iout,'(a15,f12.2,f8.1,2i5)')
- & "SSBOND_E_BREAK",totT,t_bath,i,j
+c write(iout,'(a15,f12.2,f8.1,2i5)')
+c & "SSBOND_E_BREAK",totT,t_bath,i,j
#endif
#endif
endif
#endif
#endif
endif
@@
-449,10
+449,15
@@
c-------END TESTING CODE
& +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
& +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
enddo
& +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
& +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
enddo
- do k=i,j-1
- do l=1,3
- gvdwc(l,k)=gvdwc(l,k)+gg(l)
- enddo
+cgrad do k=i,j-1
+cgrad do l=1,3
+cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l)
+cgrad enddo
+cgrad enddo
+
+ do l=1,3
+ gvdwc(l,i)=gvdwc(l,i)-gg(l)
+ gvdwc(l,j)=gvdwc(l,j)+gg(l)
enddo
return
enddo
return
@@
-603,6
+608,9
@@
cmc write(iout,*)"NEWNSS ",newnss,(newihpb(i),newjhpb(i),i=1,newnss)
#endif
enddo
#endif
enddo
+c CRC this part of code is not clean,
+c dyn_ss will not work with contrains
+
if (diff.gt.0) then
do i=1,diff
ihpb(nhpb+i)=ihpb(nss+i)
if (diff.gt.0) then
do i=1,diff
ihpb(nhpb+i)=ihpb(nss+i)
@@
-612,10
+620,12
@@
cmc write(iout,*)"NEWNSS ",newnss,(newihpb(i),newjhpb(i),i=1,newnss)
enddo
else if (diff.lt.0) then
do i=diff,-1
enddo
else if (diff.lt.0) then
do i=diff,-1
+ if(nss+i.gt.0.and.nhpb+i.gt.0) then
ihpb(nss+i)=ihpb(nhpb+i)
jhpb(nss+i)=jhpb(nhpb+i)
forcon(nss+i)=forcon(nhpb+i)
dhpb(nss+i)=dhpb(nhpb+i)
ihpb(nss+i)=ihpb(nhpb+i)
jhpb(nss+i)=jhpb(nhpb+i)
forcon(nss+i)=forcon(nhpb+i)
dhpb(nss+i)=dhpb(nhpb+i)
+ endif
enddo
endif
enddo
endif