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update
[unres.git]
/
source
/
unres
/
src_MD-M-SAXS-homology
/
MD_A-MTS.F
diff --git
a/source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
b/source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
index
b65a7e9
..
4346d00
100644
(file)
--- a/
source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
+++ b/
source/unres/src_MD-M-SAXS-homology/MD_A-MTS.F
@@
-417,7
+417,7
@@
c Calculate energy and forces
t_etotal=t_etotal+tcpu()-tt0
#endif
#endif
t_etotal=t_etotal+tcpu()-tt0
#endif
#endif
- potE=potEcomp(0)-potEcomp(20)
+ potE=potEcomp(0)-potEcomp(27)
call cartgrad
c Get the new accelerations
call lagrangian
call cartgrad
c Get the new accelerations
call lagrangian
@@
-965,7
+965,7
@@
c Compute the complete potential energy
do i=0,n_ene
potEcomp(i)=energia_short(i)+energia_long(i)
enddo
do i=0,n_ene
potEcomp(i)=energia_short(i)+energia_long(i)
enddo
- potE=potEcomp(0)-potEcomp(20)
+ potE=potEcomp(0)-potEcomp(27)
if (ntwe.ne.0) then
if (large.and. mod(itime,ntwe).eq.0) then
call enerprint(potEcomp)
if (ntwe.ne.0) then
if (large.and. mod(itime,ntwe).eq.0) then
call enerprint(potEcomp)
@@
-1826,6
+1826,7
@@
C 8/22/17 AL Minimize initial structure
#endif
#endif
potE=potEcomp(0)
#endif
#endif
potE=potEcomp(0)
+c write (iout,*) "PotE-homology",potE-potEcomp(27)
call cartgrad
call lagrangian
call max_accel
call cartgrad
call lagrangian
call max_accel
@@
-1838,9
+1839,10
@@
C 8/22/17 AL Minimize initial structure
if(me.eq.king.or..not.out1file)then
write(iout,*) "Potential energy and its components"
call enerprint(potEcomp)
if(me.eq.king.or..not.out1file)then
write(iout,*) "Potential energy and its components"
call enerprint(potEcomp)
- write(iout,*) (potEcomp(i),i=0,n_ene)
+c write(iout,*) (potEcomp(i),i=0,n_ene)
endif
endif
- potE=potEcomp(0)-potEcomp(20)
+ potE=potEcomp(0)-potEcomp(27)
+c write (iout,*) "PotE-homology",potE
totE=EK+potE
itime=0
if (ntwe.ne.0) call statout(itime)
totE=EK+potE
itime=0
if (ntwe.ne.0) call statout(itime)