do j=1,3
c(j,ires)=c(j,ires)+ccc(j)/5.0
enddo
+ print *,counter,molecule
if (counter.eq.5) then
! iii=iii+1
nres_molec(molecule)=nres_molec(molecule)+1
! character(len=80) :: ucase
character(len=320) :: controlcard
!el local variables
- integer :: i
+ integer :: i,j
real(kind=8) :: eta
call card_concat(controlcard,.true.)
if(me.eq.king.or..not.out1file) &
write(iout,'(a60,f10.5)')"Eta of the solvent in natural units:",&
eta
- gamp=scal_fric*(pstok(i)+rwat)*eta
- stdfp=dsqrt(2*Rb*t_bath/d_time)
- allocate(gamsc(ntyp1),stdfsc(ntyp1)) !(ntyp1)
+! allocate(gamp
+ do j=1,5 !types of molecules
+ gamp(j)=scal_fric*(pstok(j)+rwat)*eta
+ stdfp(j)=dsqrt(2*Rb*t_bath/d_time)
+ enddo
+ allocate(gamsc(ntyp1,5),stdfsc(ntyp1,5)) !(ntyp1)
+ do j=1,5 !types of molecules
do i=1,ntyp
- gamsc(i)=scal_fric*(restok(i,1)+rwat)*eta
- stdfsc(i)=dsqrt(2*Rb*t_bath/d_time)
+ gamsc(i,j)=scal_fric*(restok(i,j)+rwat)*eta
+ stdfsc(i,j)=dsqrt(2*Rb*t_bath/d_time)
enddo
+ enddo
+
if(me.eq.king.or..not.out1file)then
write (iout,'(/2a/)') &
"Radii of site types and friction coefficients and std's of",&
" stochastic forces of fully exposed sites"
- write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp,stdfp*dsqrt(gamp)
+ write (iout,'(a5,f5.2,2f10.5)')'p',pstok,gamp(1),stdfp*dsqrt(gamp(1))
do i=1,ntyp
write (iout,'(a5,f5.2,2f10.5)') restyp(i,1),restok(i,1),&
- gamsc(i),stdfsc(i)*dsqrt(gamsc(i))
+ gamsc(i,1),stdfsc(i,1)*dsqrt(gamsc(i,1))
enddo
endif
else if (tbf) then