write (igeom,200) (rad2deg*omeg(i),i=2,nres-1)
c endif
close(igeom)
- 180 format (I5,F12.3,I2,$,8(1X,2I3,$))
+ 180 format (I5,F12.3,I2,8(1X,2I3,$))
190 format (3X,11(1X,2I3,$))
200 format (8F10.4)
return
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
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
c$$$ endif
c The actual move, on residue i
- iretcode=move_res(min,max,i,c) ! Discard iretcode
+ iretcode=move_res(min,max,i) ! Discard iretcode
i=i+1
if (i.le.j) then
c$$$ endif
c The actual move, on residue j
- iretcode=move_res(min,max,j,c) ! Discard iretcode
+ iretcode=move_res(min,max,j) ! Discard iretcode
j=j-1
endif
enddo
R(j,i)=vbl*R(j,i)
enddo
enddo
- i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad)
+c i=move_res(R(0,1),0.D0*deg2rad,180.D0*deg2rad)
+ imov=nnt
+ i=move_res(0.D0*deg2rad,180.D0*deg2rad,imov)
print *,'RETURNED ',i
print *,(R(i,3)/vbl,i=0,2)
if (WhatsUp.eq.0 .and. Kwita.eq.0) then
call metropolis(nvar,varia,varold,etot,eold,accepted,
- & my_conf,EneLower,it)
+ & my_conf,EneLower)
endif
write (iout,*) 'My_Conf=',My_Conf,' EneLower=',EneLower
if (accepted) then
include 'COMMON.INTERACT'
include 'COMMON.IOUNITS'
include 'COMMON.NAMES'
- double precision radius(maxres2),gamvec(maxres6)
+ double precision radius(maxres2),gamvec(maxres2)
parameter (twosix=1.122462048309372981d0)
logical lprn /.false./
c
include 'COMMON.GEO'
logical swap
double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
- & auxvec1(2),auxvec2(1),auxmat1(2,2)
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
logical lprn
common /kutas/ lprn
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC