projects
/
unres.git
/ blobdiff
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
raw
|
inline
| side by side
Merge branch 'prerelease-3.2.1' into czarek
[unres.git]
/
source
/
unres
/
src_MD
/
energy_p_new_barrier.F
diff --git
a/source/unres/src_MD/energy_p_new_barrier.F
b/source/unres/src_MD/energy_p_new_barrier.F
index
3001a22
..
102862a
100644
(file)
--- a/
source/unres/src_MD/energy_p_new_barrier.F
+++ b/
source/unres/src_MD/energy_p_new_barrier.F
@@
-4257,8
+4257,8
@@
C
include 'COMMON.IOUNITS'
dimension ggg(3)
ehpb=0.0D0
include 'COMMON.IOUNITS'
dimension ggg(3)
ehpb=0.0D0
- write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
- write(iout,*)'link_start=',link_start,' link_end=',link_end
+c write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
+c write(iout,*)'link_start=',link_start,' link_end=',link_end
if (link_end.eq.0) return
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
if (link_end.eq.0) return
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
@@
-4277,10
+4277,15
@@
c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
c & dhpb(i),dhpb1(i),forcon(i)
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
c & dhpb(i),dhpb1(i),forcon(i)
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
- if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
+c if (.not.dyn_ss .and. i.le.nss) then
+C 15/02/13 CC dynamic SSbond
+ if (.not.dyn_ss.and.
+ & ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
call ssbond_ene(iii,jjj,eij)
ehpb=ehpb+2*eij
- write (iout,*) "eij",eij
+c write (iout,*) "eij",eij
else if (ii.gt.nres .and. jj.gt.nres) then
c Restraints from contact prediction
dd=dist(ii,jj)
else if (ii.gt.nres .and. jj.gt.nres) then
c Restraints from contact prediction
dd=dist(ii,jj)
@@
-8199,7
+8204,7
@@
c----------------------------------------------------------------------------
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC