+++ /dev/null
-c-----------------------------------------------------------------------
- subroutine verlet_bath
-c
-c Coupling to the thermostat by using the Berendsen algorithm
-c
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- include 'COMMON.CONTROL'
- include 'COMMON.VAR'
- include 'COMMON.MD'
- include 'COMMON.CHAIN'
- include 'COMMON.DERIV'
- include 'COMMON.GEO'
- include 'COMMON.LOCAL'
- include 'COMMON.INTERACT'
- include 'COMMON.IOUNITS'
- include 'COMMON.NAMES'
- double precision T_half,fact
-c
- T_half=2.0d0/(dimen*Rb)*EK
- fact=dsqrt(1.0d0+(d_time/tau_bath)*(t_bath/T_half-1.0d0))
-c write(iout,*) "T_half", T_half
-c write(iout,*) "EK", EK
-c write(iout,*) "fact", fact
- do j=1,3
- d_t(j,0)=fact*d_t(j,0)
- enddo
- do i=nnt,nct-1
- do j=1,3
- d_t(j,i)=fact*d_t(j,i)
- enddo
- enddo
- do i=nnt,nct
- if (itype(i).ne.10) then
- inres=i+nres
- do j=1,3
- d_t(j,inres)=fact*d_t(j,inres)
- enddo
- endif
- enddo
- return
- end