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Zaimplementowany AFM
[unres.git]
/
source
/
unres
/
src_MD-M
/
MD_A-MTS.F
diff --git
a/source/unres/src_MD-M/MD_A-MTS.F
b/source/unres/src_MD-M/MD_A-MTS.F
index
1191c18
..
bb87090
100644
(file)
--- a/
source/unres/src_MD-M/MD_A-MTS.F
+++ b/
source/unres/src_MD-M/MD_A-MTS.F
@@
-196,7
+196,11
@@
c Variable time step algorithm.
#endif
endif
if (ntwe.ne.0) then
#endif
endif
if (ntwe.ne.0) then
- if (mod(itime,ntwe).eq.0) call statout(itime)
+ if (mod(itime,ntwe).eq.0) then
+ call statout(itime)
+ call enerprint(potEcomp)
+C print *,itime,'AFM',Eafmforc,etot
+ endif
#ifdef VOUT
do j=1,3
v_work(j)=d_t(j,0)
#ifdef VOUT
do j=1,3
v_work(j)=d_t(j,0)
@@
-230,6
+234,9
@@
c Variable time step algorithm.
#endif
endif
if (mod(itime,ntwx).eq.0) then
#endif
endif
if (mod(itime,ntwx).eq.0) then
+ write(iout,*) 'time=',itime
+C call check_ecartint
+ call returnbox
write (tytul,'("time",f8.2)') totT
if(mdpdb) then
call hairpin(.true.,nharp,iharp)
write (tytul,'("time",f8.2)') totT
if(mdpdb) then
call hairpin(.true.,nharp,iharp)
@@
-996,6
+1003,8
@@
c Applying velocity Verlet algorithm - step 1 to coordinates
d_t(j,0)=d_t_old(j,0)+adt
enddo
do i=nnt,nct-1
d_t(j,0)=d_t_old(j,0)+adt
enddo
do i=nnt,nct-1
+C SPYTAC ADAMA
+C do i=0,nres
do j=1,3
adt=d_a_old(j,i)*d_time
adt2=0.5d0*adt
do j=1,3
adt=d_a_old(j,i)*d_time
adt2=0.5d0*adt
@@
-1005,6
+1014,7
@@
c Applying velocity Verlet algorithm - step 1 to coordinates
enddo
enddo
do i=nnt,nct
enddo
enddo
do i=nnt,nct
+C do i=0,nres
if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3
if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
inres=i+nres
do j=1,3