1 subroutine probabl(ib,nlist,ncon,*)
2 ! construct the conformational ensembles at REMD temperatures
9 integer ierror,errcode,status(MPI_STATUS_SIZE)
11 include "COMMON.IOUNITS"
13 include "COMMON.FFIELD"
14 include "COMMON.INTERACT"
15 include "COMMON.SBRIDGE"
16 include "COMMON.CHAIN"
17 include "COMMON.CLUSTER"
18 real*4 csingle(3,maxres2)
19 double precision fT(5),fTprim(5),fTbis(5),quot,quotl1,quotl,kfacl,
20 & eprim,ebis,temper,kfac/2.4d0/,T0/300.0d0/
21 double precision etot,evdw,evdw2,ees,evdw1,ebe,etors,escloc,
22 & ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
23 & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor
24 integer i,ii,ik,iproc,iscor,j,k,l,ib,nlist,ncon
25 double precision qfree,sumprob,eini,efree,rmsdev
31 real*4 Fdimless(maxconf)
32 double precision energia(0:max_ene)
37 c write (iout,*) i,list_conf(i)
40 write (iout,*) me," indstart",indstart(me)," indend",indend(me)
41 call daread_ccoords(indstart(me),indend(me))
43 c write (iout,*) "ncon",ncon
44 temper=1.0d0/(beta_h(ib)*1.987D-3)
45 c write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
46 c quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
53 c fT(l)=kfacl/(kfacl-1.0d0+quotl)
55 if (rescale_mode.eq.1) then
56 quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
63 fT(l)=kfacl/(kfacl-1.0d0+quotl)
65 else if (rescale_mode.eq.2) then
66 quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
70 fT(l)=1.12692801104297249644d0/
71 & dlog(dexp(quotl)+dexp(-quotl))
73 c write (iout,*) 1.0d0/(beta_h(ib)*1.987D-3),ft
84 c write (iout,*) "i",i," ii",ii
90 c(k,j+nres)=allcart(k,j+nres,i)
95 c(k,nres+nres)=c(k,nres)
100 jhpb(j)=jhpb_all(j,i)
102 call int_from_cart1(.false.)
103 call etotal(energia(0),fT)
104 totfree(i)=energia(0)
106 write (iout,*) i," energia",(energia(j),j=0,19)
109 enetb(k,i)=energia(k)
115 evdw2=enetb(2,i)+evdw2_14
131 eello_turn3=enetb(8,i)
132 eello_turn4=enetb(9,i)
141 edihcnstr=enetb(20,i)
143 etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
144 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
145 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
146 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
147 & +ft(2)*wturn3*eello_turn3
148 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
149 & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
152 etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
153 & +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
154 & +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
155 & +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
156 & +ft(2)*wturn3*eello_turn3
157 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
158 & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor
161 Fdimless(i)=beta_h(ib)*etot+entfac(ii)
164 write (iout,*) i,ii,ib,
165 & 1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
166 & entfac(ii),Fdimless(i)
170 call MPI_Gatherv(Fdimless(1),scount(me),
171 & MPI_REAL,Fdimless(1),
172 & scount(0),idispl(0),MPI_REAL,Master,
173 & MPI_COMM_WORLD, IERROR)
174 call MPI_Gatherv(totfree(1),scount(me),
175 & MPI_DOUBLE_PRECISION,totfree(1),
176 & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
177 & MPI_COMM_WORLD, IERROR)
178 call MPI_Gatherv(entfac(indstart(me)+1),scount(me),
179 & MPI_DOUBLE_PRECISION,entfac(1),
180 & scount(0),idispl(0),MPI_DOUBLE_PRECISION,Master,
181 & MPI_COMM_WORLD, IERROR)
182 if (me.eq.Master) then
185 write (iout,*) "The FDIMLESS array before sorting"
187 write (iout,*) i,fdimless(i)
190 call mysort1(ncon,Fdimless,list_conf)
192 write (iout,*) "The FDIMLESS array after sorting"
194 write (iout,*) i,list_conf(i),fdimless(i)
198 totfree(i)=fdimless(i)
202 qfree=qfree+exp(-fdimless(i)+fdimless(1))
204 c write (iout,*) "qfree",qfree
207 do i=1,min0(ncon,maxstr_proc)-1
208 sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree
210 write (iout,*) i,ib,beta_h(ib),
211 & 1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
212 & totfree(list_conf(i)),
213 & -entfac(list_conf(i)),fdimless(i),sumprob
215 if (sumprob.gt.prob_limit) goto 122
216 c if (sumprob.gt.1.00d0) goto 122
222 call MPI_Bcast(nlist, 1, MPI_INTEGER, Master, MPI_COMM_WORLD,
224 call MPI_Bcast(list_conf,nlist,MPI_INTEGER,Master,MPI_COMM_WORLD,
227 c write (iout,*) "iproc",iproc," indstart",indstart(iproc),
228 c & " indend",indend(iproc)
230 write (iout,*) "nlist",nlist
234 !--------------------------------------------------
235 subroutine mysort1(n, x, ipermut)
237 integer i,j,imax,ipm,n
245 if (x(j).lt.xtemp) then
253 ipermut(imax)=ipermut(i)