1 subroutine elecont(lprint,ncont,icont,ist,ien,ipermmin)
4 include 'DIMENSIONS.ZSCOPT'
5 include 'DIMENSIONS.COMPAR'
6 include 'COMMON.IOUNITS'
8 include 'COMMON.INTERACT'
9 include 'COMMON.FFIELD'
10 include 'COMMON.NAMES'
11 include 'COMMON.LOCAL'
13 integer iperm,ipermmin,ii,jj
14 integer i,j,k,ist,ien,iteli,itelj,ind,i1,i2,it1,it2,ic1,ic2
15 double precision rri,xi,yi,zi,dxi,dyi,dzi,xmedi,ymedi,zmedi,
16 & xj,yj,zj,dxj,dyj,dzj,aaa,bbb,ael6i,ael3i,rrmij,rmij,r3ij,r6ij,
17 & vrmij,cosa,cosb,cosg,fac,ev1,ev2,fac3,fac4,evdwij,el1,el2,
18 & eesij,ees,evdw,ene, rij,zj_temp,xj_temp,yj_temp,
19 & sscale,sscagrad,dist_temp,xj_safe,yj_safe,zj_safe,dist_init
20 double precision elpp6c(2,2),elpp3c(2,2),ael6c(2,2),ael3c(2,2),
21 & appc(2,2),bppc(2,2),epp_(2,2),rpp_(2,2)
22 double precision elcutoff,elecutoff_14
23 integer ncont,icont(2,maxcont),xshift,yshift,zshift,isubchap
24 double precision econt(maxcont)
25 double precision boxshift
27 * Load the constants of peptide bond - peptide bond interactions.
28 * Type 1 - ordinary peptide bond, type 2 - alkylated peptide bond (e.g.
29 * proline) - determined by averaging ECEPP energy.
33 c data epp_ / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
34 data rpp_ / 4.5088d0, 4.5395d0, 4.5395d0, 4.4846d0/
35 data elpp6c /-0.2379d0,-0.2056d0,-0.2056d0,-0.0610d0/
36 data elpp3c / 0.0503d0, 0.0000d0, 0.0000d0, 0.0692d0/
37 data elcutoff /-0.3d0/,elecutoff_14 /-0.5d0/
40 if (lprint) write (iout,'(a)')
41 & "Constants of electrostatic interaction energy expression."
45 appc(i,j)=epp(i,j)*rri*rri
46 bppc(i,j)=-2.0*epp(i,j)*rri
47 ael6c(i,j)=elpp6c(i,j)*4.2**6
48 ael3c(i,j)=elpp3c(i,j)*4.2**3
50 & write (iout,'(2i2,4e15.4)') i,j,appc(i,j),bppc(i,j),ael6c(i,j),
66 call to_box(xmedi,ymedi,zmedi)
67 c write (iout,*) "i",xmedi,ymedi,zmedi
73 if (j.eq.i+2 .and. itelj.eq.2) iteli=2
74 if (iteli.eq.2 .and. itelj.eq.2
75 & .or.iteli.eq.0 .or.itelj.eq.0) goto 4
78 ael6i=ael6c(iteli,itelj)
79 ael3i=ael3c(iteli,itelj)
86 c write (iout,*) "j",xj,yj,zj
88 xj=boxshift(xj-xmedi,boxxsize)
89 yj=boxshift(yj-ymedi,boxysize)
90 zj=boxshift(zj-zmedi,boxzsize)
91 c write (iout,*) "j",xj,yj,zj
93 rrmij=1.0/(xj*xj+yj*yj+zj*zj)
98 cosa=(dxi*dxj+dyi*dyj+dzi*dzj)*vblinv2
99 cosb=(xj*dxi+yj*dyi+zj*dzi)*vrmij
100 cosg=(xj*dxj+yj*dyj+zj*dzj)*vrmij
101 fac=cosa-3.0*cosb*cosg
107 el1=fac3*(4.0+fac*fac-3.0*(cosb*cosb+cosg*cosg))
110 if (j.gt.i+2 .and. eesij.le.elcutoff .or.
111 & j.eq.i+2 .and. eesij.le.elecutoff_14) then
119 c write (iout,*) "i",i," j",j," rij",dsqrt(rij)," eesij",eesij
123 write (iout,*) 'Total average electrostatic energy: ',ees
124 write (iout,*) 'VDW energy between peptide-group centers: ',evdw
126 write (iout,*) 'Electrostatic contacts before pruning: '
132 write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)')
133 & i,restyp(it1),i1,restyp(it2),i2,econt(i)
136 c For given residues keep only the contacts with the greatest energy.
138 do while (i.lt.ncont)
144 do while (j.lt.ncont)
146 if (ic1.eq.icont(1,j).and.iabs(icont(2,j)-ic2).le.2 .or.
147 & ic2.eq.icont(2,j).and.iabs(icont(1,j)-ic1).le.2) then
148 c write (iout,*) "i",i," j",j," ic1",ic1," ic2",ic2,
149 c & " jc1",icont(1,j)," jc2",icont(2,j)," ncont",ncont
150 if (econt(j).lt.ene .and. icont(2,j).ne.icont(1,j)+2) then
151 if (ic1.eq.icont(1,j)) then
153 if (k.ne.i .and. k.ne.j .and. icont(2,k).eq.icont(2,j)
154 & .and. iabs(icont(1,k)-ic1).le.2 .and.
155 & econt(k).lt.econt(j) ) goto 21
157 else if (ic2.eq.icont(2,j) ) then
159 if (k.ne.i .and. k.ne.j .and. icont(1,k).eq.icont(1,j)
160 & .and. iabs(icont(2,k)-ic2).le.2 .and.
161 & econt(k).lt.econt(j) ) goto 21
166 icont(1,k-1)=icont(1,k)
167 icont(2,k-1)=icont(2,k)
172 c write (iout,*) "ncont",ncont
174 c write (iout,*) icont(1,k),icont(2,k)
177 else if (econt(j).gt.ene .and. ic2.ne.ic1+2)
179 if (ic1.eq.icont(1,j)) then
181 if (k.ne.i .and. k.ne.j .and. icont(2,k).eq.ic2
182 & .and. iabs(icont(1,k)-icont(1,j)).le.2 .and.
183 & econt(k).lt.econt(i) ) goto 21
185 else if (ic2.eq.icont(2,j) ) then
187 if (k.ne.i .and. k.ne.j .and. icont(1,k).eq.ic1
188 & .and. iabs(icont(2,k)-icont(2,j)).le.2 .and.
189 & econt(k).lt.econt(i) ) goto 21
194 icont(1,k-1)=icont(1,k)
195 icont(2,k-1)=icont(2,k)
199 c write (iout,*) "ncont",ncont
201 c write (iout,*) icont(1,k),icont(2,k)
212 write (iout,*) 'Electrostatic contacts after pruning: '
218 write (iout,'(i3,2x,a,i4,2x,a,i4,f10.5)')
219 & i,restyp(it1),i1,restyp(it2),i2,econt(i)