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XM-RESPA addition #12

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Merged
dmargul merged 1 commit into from
Jun 25, 2015
Merged

XM-RESPA addition #12

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46 changes: 21 additions & 25 deletions source/stoch_respa2.f
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Original file line number Diff line number Diff line change
Expand Up @@ -39,7 +39,7 @@ subroutine stoch_respa2 (istep,dt)
integer istep
real*8 eone,etwo,ethree,efour
real*8 dt,dt_2
real*8 dta,dta_2
real*8 dti,dtm
real*8 epot,etot
real*8 eksum,eps
real*8 temp,pres
Expand All @@ -63,8 +63,8 @@ subroutine stoch_respa2 (istep,dt)
c set some values for the dynamics integration
c
dt_2 = 0.5d0 * dt
dta = dt / (dble(nres_short*nres_tors*nres_bond))
dta_2 = 0.5d0 * dta
dtm = dt / (dble(nres_short))
dti = dtm / (dble(nres_tors*nres_bond))

kBT = boltzmann*kelvin
LkT = dble(len_nhc)*kBT
Expand All @@ -82,16 +82,6 @@ subroutine stoch_respa2 (istep,dt)
allocate (yold(n))
allocate (zold(n))

c
c
c initialize virial from fast-evolving potential energy terms
c
do i = 1, 3
do j = 1, 3
viralt(j,i) = 0.0d0
end do
end do

if (XO_RESPA) call applyisok (dt)

c
Expand All @@ -100,26 +90,29 @@ subroutine stoch_respa2 (istep,dt)
c

do ires_short = 1, nres_short

if (XM_RESPA) call applyisok (dtm)

do ires_tors = 1, nres_tors
do ires_bond = 1, nres_bond
c
c
c nose-like isokinetic operator

if (XI_RESPA) call applyisok (dta)
if (XI_RESPA) call applyisok (dti)

c
c
c stochastic noise operator
c
call v2random (dta)
call v2random (dti)


c
c force-like isokinetic operator
c

call applyisok2 (dta)
call applyisok2 (dti)


c
Expand All @@ -130,12 +123,12 @@ subroutine stoch_respa2 (istep,dt)
xold(i) = x(i)
yold(i) = y(i)
zold(i) = z(i)
x(i) = x(i) + v(1,i)*dta
y(i) = y(i) + v(2,i)*dta
z(i) = z(i) + v(3,i)*dta
x(i) = x(i) + v(1,i)*dti
y(i) = y(i) + v(2,i)*dti
z(i) = z(i) + v(3,i)*dti
end if
end do
if (use_rattle) call rattle (dta,xold,yold,zold)
if (use_rattle) call rattle (dti,xold,yold,zold)



Expand All @@ -152,7 +145,7 @@ subroutine stoch_respa2 (istep,dt)
end do
end do
if (ires_tors.eq.nres_tors) then
call grad3 (ethree,derivs2,ires_short)
call grad3 (ethree,derivs2)
do i = 1, n
do j = 1, 3
derivs(j,i) = derivs(j,i)
Expand All @@ -177,21 +170,24 @@ subroutine stoch_respa2 (istep,dt)
end do
end do

if (use_rattle) call rattle2 (dta)
if (use_rattle) call rattle2 (dti)

c
c
c force-like isokinetic operator
c
call applyisok2 (dta)
call applyisok2 (dti)
c
c
c nose-like isokinetic operator
c
if (XI_RESPA) call applyisok (dta)
if (XI_RESPA) call applyisok (dti)

end do
end do

if (XM_RESPA) call applyisok (dtm)

end do

if (XO_RESPA) call applyisok (dt)
Expand Down Expand Up @@ -738,7 +734,7 @@ subroutine grad2 (etwo,derivs)
c
c
c
subroutine grad3 (ethree,derivs,ires_short)
subroutine grad3 (ethree,derivs)
use limits
use mdstuf
use potent
Expand Down