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)
+ imov=2
+ i=move_res(0.D0*deg2rad,180.D0*deg2rad,imov)
print *,'RETURNED ',i
print *,(R(i,3)/vbl,i=0,2)
& rattle,RESPA
common /inertia/ IP,ISC,MP,MSC
double precision scal_fric,rwat,etawat,gamp,
- & gamsc(ntyp),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
+ & gamsc(ntyp1),stdfp,stdfsc(ntyp),stdforcp(MAXRES),
& stdforcsc(MAXRES),pstok,restok(ntyp+1),cPoise,Rb
common /langevin/ pstok,restok,gamp,gamsc,
& stdfp,stdfsc,stdforcp,stdforcsc,rwat,etawat,cPoise,Rb,surfarea,
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 Load the friction coefficients corresponding to side chains
m=nct-nnt
ind=0
- gamsc(21)=1.0d0
+ gamsc(ntyp1)=1.0d0
do i=nnt,nct
ind=ind+1
ii = ind+m
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 /.true./
c
include 'COMMON.CONTACTS'
dimension ind(9),xout(maxvar),eout(mxch*(mxch+1)/2+1)
cjlee
- double precision przes(3),obr(3,3)
+ double precision przes(3),obr(3,3),cout(2)
logical non_conv
cjlee
iw_pdb=2