!el integer maxamino,maxnuc,maxbnd
!el integer maxang,maxtors,maxpi
!el integer maxpib,maxpit
- integer :: maxatm !=2*nres !maxres2 maxres2=2*maxres
- integer,parameter :: maxval=8
- integer,parameter :: maxgrp=1000
- integer,parameter :: maxtyp=3000
- integer,parameter :: maxclass=500
- integer,parameter :: maxkey=10000
- integer,parameter :: maxrot=1000
- integer,parameter :: maxopt=1000
- integer,parameter :: maxhess=1000000
- integer :: maxlight !=8*maxatm
- integer,parameter :: maxvib=1000
- integer,parameter :: maxgeo=1000
- integer,parameter :: maxcell=10000
- integer,parameter :: maxring=10000
- integer,parameter :: maxfix=10000
- integer,parameter :: maxbio=10000
- integer,parameter :: maxamino=31
- integer,parameter :: maxnuc=12
- integer :: maxbnd !=2*maxatm
- integer :: maxang !=3*maxatm
- integer :: maxtors !=4*maxatm
- integer,parameter :: maxpi=100
- integer,parameter :: maxpib=2*maxpi
- integer,parameter :: maxpit=4*maxpi
+! integer :: maxatm !=2*nres !maxres2 maxres2=2*maxres
+! integer,parameter :: maxval=8
+! integer,parameter :: maxgrp=1000
+! integer,parameter :: maxtyp=3000
+! integer,parameter :: maxclass=500
+! integer,parameter :: maxkey=10000
+! integer,parameter :: maxrot=1000
+! integer,parameter :: maxopt=1000
+! integer,parameter :: maxhess=1000000
+! integer :: maxlight !=8*maxatm
+! integer,parameter :: maxvib=1000
+! integer,parameter :: maxgeo=1000
+! integer,parameter :: maxcell=10000
+! integer,parameter :: maxring=10000
+! integer,parameter :: maxfix=10000
+! integer,parameter :: maxbio=10000
+! integer,parameter :: maxamino=31
+! integer,parameter :: maxnuc=12
+! integer :: maxbnd !=2*maxatm
+! integer :: maxang !=3*maxatm
+! integer :: maxtors !=4*maxatm
+! integer,parameter :: maxpi=100
+! integer,parameter :: maxpib=2*maxpi
+! integer,parameter :: maxpit=4*maxpi
!-----------------------------------------------------------------------------
! Maximum number of seed
- integer,parameter :: max_seed=1
+! integer,parameter :: max_seed=1
!-----------------------------------------------------------------------------
real(kind=8),dimension(:),allocatable :: stochforcvec !(MAXRES6) maxres6=6*maxres
! common /stochcalc/ stochforcvec
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
logical :: omit(maxarc)
!
! include 'sizes.i'
- maxatm = 2*nres !maxres2 maxres2=2*maxres
- maxlight = 8*maxatm
- maxbnd = 2*maxatm
- maxang = 3*maxatm
- maxtors = 4*maxatm
+! maxatm = 2*nres !maxres2 maxres2=2*maxres
+! maxlight = 8*maxatm
+! maxbnd = 2*maxatm
+! maxang = 3*maxatm
+! maxtors = 4*maxatm
!
! zero out the surface area for the sphere of interest
!