potE=potEcomp(0)-potEcomp(20)
call cartgrad
totT=totT+d_time
+ totTafm=totT
! Calculate the kinetic and total energy and the kinetic temperature
call kinetic(EK)
#ifdef MPI
if (rstcount.eq.1000.or.itime.eq.n_timestep) then
open(irest2,file=rest2name,status='unknown')
write(irest2,*) totT,EK,potE,totE,t_bath
+ totTafm=totT
! AL 4/17/17: Now writing d_t(0,:) too
do i=0,2*nres
write (irest2,'(3e15.5)') (d_t(j,i),j=1,3)
endif
if (rattle) call rattle2
totT=totT+d_time
+ totTafm=totT
if (d_time.ne.d_time0) then
d_time=d_time0
#ifndef LANG0
potE=potEcomp(0)-potEcomp(20)
! potE=energia_short(0)+energia_long(0)
totT=totT+d_time
+ totTafm=totT
! Calculate the kinetic and the total energy and the kinetic temperature
call kinetic(EK)
totE=EK+potE
endif
call random_vel
totT=0.0d0
+ totTafm=totT
endif
else
! Generate initial velocities
write(iout,*) "Initial velocities randomly generated"
call random_vel
totT=0.0d0
+ totTafm=totT
endif
! rest2name = prefix(:ilen(prefix))//'.rst'
if(me.eq.king.or..not.out1file)then
write (iout,*) "vcm right after adjustment:"
write (iout,*) (vcm(j),j=1,3)
endif
- if (.not.rest) then
+ if ((.not.rest).and.(indpdb.eq.0)) then
call chainbuild
if(iranconf.ne.0) then
if (overlapsc) then
!el common /przechowalnia/ GGinv,gdc,Cmat,nbond
!el common /przechowalnia/ nbond
integer :: max_rattle = 5
- logical :: lprn = .true., lprn1 = .true., not_done
+ logical :: lprn = .false., lprn1 = .false., not_done
real(kind=8) :: tol_rattle = 1.0d-5
integer :: nres2
nres2=2*nres