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dyn_ss writing pdb and ihpb cleaning
[unres.git]
/
source
/
unres
/
src_MD
/
MD_A-MTS.F
diff --git
a/source/unres/src_MD/MD_A-MTS.F
b/source/unres/src_MD/MD_A-MTS.F
index
30d72a7
..
95f174d
100644
(file)
--- a/
source/unres/src_MD/MD_A-MTS.F
+++ b/
source/unres/src_MD/MD_A-MTS.F
@@
-1096,7
+1096,7
@@
c Backup the coordinates, velocities, and accelerations
if(tnp .or. tnp1) then
#ifndef G77
if(tnp .or. tnp1) then
#ifndef G77
- write (iout,'(a3,7f)') "TTT",EK,s_np,potE,pi_np,Csplit,
+ write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
& E_long,energia_short(0)
#else
write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
& E_long,energia_short(0)
#else
write (iout,'(a3,7f20.10)') "TTT",EK,s_np,potE,pi_np,Csplit,
@@
-1681,8
+1681,7
@@
c if the friction coefficients do not depend on surface area
stdforcp(i)=stdfp*dsqrt(gamp)
enddo
do i=nnt,nct
stdforcp(i)=stdfp*dsqrt(gamp)
enddo
do i=nnt,nct
- stdforcsc(i)=stdfsc(iabs(itype(i)))
- & *dsqrt(gamsc(iabs(itype(i))))
+ stdforcsc(i)=stdfsc(itype(i))*dsqrt(gamsc(itype(i)))
enddo
endif
c Open the pdb file for snapshotshots
enddo
endif
c Open the pdb file for snapshotshots
@@
-1858,7
+1857,7
@@
c Removing the velocity of the center of mass
call chainbuild_cart
call kinetic(EK)
if (tbf) then
call chainbuild_cart
call kinetic(EK)
if (tbf) then
- call verlet_bath(EK)
+ call verlet_bath
endif
kinetic_T=2.0d0/(dimen3*Rb)*EK
if(me.eq.king.or..not.out1file)then
endif
kinetic_T=2.0d0/(dimen3*Rb)*EK
if(me.eq.king.or..not.out1file)then