1c $Id$ 2c 3 real*8 zero,tiny,small 4 real*8 fourth,third,half,one,two,three,four,six,twelve 5 parameter(zero=0.0d0) 6 parameter(tiny=1.0d-18) 7 parameter(small=1.0d-6) 8 parameter(one=1.0d0) 9 parameter(fourth=2.5d-1) 10 parameter(third=3.333333333333d-1) 11 parameter(half=5.0d-1) 12 parameter(two=2.0d0) 13 parameter(three=3.0d0) 14 parameter(four=4.0d0) 15 parameter(six=6.0d0) 16 parameter(twelve=1.2d1) 17c 18 real*8 avoga,rgas 19 parameter(avoga=6.022045d-07) 20 parameter(rgas=8.31441d-03) 21c 22 integer mis2 23 parameter(mis2=15) 24c 25 integer mbs,mpe 26 parameter(mbs=2) 27 parameter(mpe=13) 28c 29 integer mdynam,ldynam,mrestr,lrestr,lquant,mfixed,mfixcm 30 integer lfixed,lfixcm 31 parameter(mdynam=12) 32 parameter(mrestr=12) 33 parameter(mfixed=12) 34 parameter(mfixcm=12) 35 parameter(ldynam=0) 36 parameter(lrestr=4) 37 parameter(lquant=16) 38 parameter(lfixed=8) 39 parameter(lfixcm=12) 40c 41 integer icnstr 42 parameter(icnstr=1) 43c 44 integer me,np,irtdb, 45 + nparms,nbs,mat,map,mqt,mqp,nwc,nsc,ndrs, 46 + nwm,mwm,nwa,mwa,nsa,msa,nsm,msm,nsf,msf,nwmtot,nsatot, 47 + mbt(mbs),mbp(mbs),mht(mbs),mhp(mbs),mdt(mbs),mdp(mbs), 48 + mit(mbs),mip(mbs),mtt(mbs),mtp(mbs),mxt(mbs),mxp(mbs), 49 + mscr,ndxp,maxl,mgl,mgc,mgr,numb(mbs),numh(mbs),numd(mbs), 50 + numi(mbs),numt(mbs),numx(mbs),mmult,nmul,nmult(4),mmuli, 51 + ndums,nprec,nbget 52 logical lscr,llst,lpress 53 common/cf_dim/me,np,irtdb,nparms,nbs,mat,map,mqt,mqp,nwc,nsc,ndrs, 54 + nwm,mwm,nwa,mwa,nsa,msa,nsm,msm,nsf,msf,nwmtot,nsatot, 55 + numb,numh,numd,numi,numt,numx,mmult,nmul,nmult,mmuli,ndums,nprec, 56 + nbget,mbt,mbp,mht,mhp,mdt,mdp,mit,mip,mtt,mtp,mxt,mxp, 57 + mscr,ndxp,maxl,mgl,mgc,mgr,lscr,llst,lpress 58c 59 integer i_vdw,l_vdw,i_mas,l_mas,i_nam,l_nam,i_num,l_num, 60 + i_chg,l_chg,i_iwa,l_iwa,i_iwq,l_iwq,i_ias,l_ias,i_typ,l_typ, 61 + i_ibnd(mbs),l_ibnd(mbs),i_bnd(mbs),l_bnd(mbs), 62 + i_iang(mbs),l_iang(mbs),i_ang(mbs),l_ang(mbs), 63 + i_idih(mbs),l_idih(mbs),i_dih(mbs),l_dih(mbs), 64 + i_iimp(mbs),l_iimp(mbs),i_imp(mbs),l_imp(mbs), 65 + i_itrd(mbs),l_itrd(mbs),i_ixcl(mbs),l_ixcl(mbs), 66 + i_rbnd(mbs),l_rbnd(mbs),i_rang(mbs),l_rang(mbs), 67 + i_rdih(mbs),l_rdih(mbs),i_rimp(mbs),l_rimp(mbs), 68 + i_rub(mbs),l_rub(mbs), 69 + i_wsm,l_wsm,i_imul,l_imul,i_xmul,l_xmul,i_fmul,l_fmul, 70 + i_ixmul,l_ixmul,i_idrs,l_idrs,i_rdrs,l_rdrs,i_xdrs,l_xdrs, 71 + i_s1i1,l_s1i1,i_s1i2,l_s1i2,i_s1i3,l_s1i3, 72 + i_s1i4,l_s1i4,i_s1i5,l_s1i5,i_s1i6,l_s1i6,i_s2i1,l_s2i1, 73 + i_s1r1,l_s1r1,i_s1r2,l_s1r2,i_s1r3,l_s1r3,i_s1r4,l_s1r4, 74 + i_s1r5,l_s1r5,i_s1r6,l_s1r6, 75 + i_s3r1,l_s3r1,i_s3r2,l_s3r2,i_smr1,l_smr1, 76 + i_smr2,l_smr2,i_smr3,l_smr3,i_smr4,l_smr4, 77 + i_smr5,l_smr5,i_smr6,l_smr6, 78 + i_list,l_list,i_snam,l_snam,i_sti,l_sti,i_mprot,l_mprot, 79 + i_pmew,l_pmew,i_pmes,l_pmes, 80 + i_theta,l_theta,i_dtheta,l_dtheta, 81 + i_ipmf,l_ipmf,i_jpmf,l_jpmf,i_rpmf,l_rpmf,i_xpmf,l_xpmf, 82 + i_ypmf,l_ypmf,i_wpmf,l_wpmf,i_upmf,l_upmf, 83 + i_lseq,i_lda,l_lda,i_rda,l_rda,i_uda,l_uda,i_pda,l_pda, 84 + i_lsthop,l_lsthop,i_timhop,l_timhop 85 common/cf_ptr/i_vdw,l_vdw,i_mas,l_mas,i_nam,l_nam,i_num,l_num, 86 + i_chg,l_chg,i_iwa,l_iwa,i_iwq,l_iwq,i_ias,l_ias,i_typ,l_typ, 87 + i_ibnd,l_ibnd,i_bnd,l_bnd,i_rbnd,l_rbnd, 88 + i_iang,l_iang,i_ang,l_ang,i_rang,l_rang, 89 + i_idih,l_idih,i_dih,l_dih,i_rdih,l_rdih, 90 + i_iimp,l_iimp,i_imp,l_imp,i_rimp,l_rimp, 91 + i_rub,l_rub, 92 + i_itrd,l_itrd,i_ixcl,l_ixcl, 93 + i_wsm,l_wsm,i_imul,l_imul,i_xmul,l_xmul,i_fmul,l_fmul, 94 + i_ixmul,l_ixmul,i_idrs,l_idrs,i_rdrs,l_rdrs,i_xdrs,l_xdrs, 95 + i_s1i1,l_s1i1,i_s1i2,l_s1i2,i_s1i3,l_s1i3, 96 + i_s1i4,l_s1i4,i_s1i5,l_s1i5,i_s1i6,l_s1i6,i_s2i1,l_s2i1, 97 + i_s1r1,l_s1r1,i_s1r2,l_s1r2,i_s1r3,l_s1r3,i_s1r4,l_s1r4, 98 + i_s1r5,l_s1r5,i_s1r6,l_s1r6, 99 + i_s3r1,l_s3r1,i_s3r2,l_s3r2,i_smr1,l_smr1, 100 + i_smr2,l_smr2,i_smr3,l_smr3,i_smr4,l_smr4, 101 + i_smr5,l_smr5,i_smr6,l_smr6, 102 + i_list,l_list,i_snam,l_snam,i_sti,l_sti,i_mprot,l_mprot, 103 + i_pmew,l_pmew,i_pmes,l_pmes, 104 + i_theta,l_theta,i_dtheta,l_dtheta, 105 + i_ipmf,l_ipmf,i_jpmf,l_jpmf,i_rpmf,l_rpmf,i_xpmf,l_xpmf, 106 + i_ypmf,l_ypmf,i_wpmf,l_wpmf,i_upmf,l_upmf, 107 + i_lseq,i_lda,l_lda,i_rda,l_rda,i_uda,l_uda,i_pda,l_pda, 108 + i_lsthop,l_lsthop,i_timhop,l_timhop 109c 110 integer ntype,npbtyp,nbxtyp,lstype,icntrl,iradgy 111 integer ngc,ngl,nfrdf,ifstep,ngrww,ireact,mset,iset,npener 112 integer lpww,lpsw,lpss,ngrsw,ngrss,nrwrec 113 integer isolvo,npww,npsw,npss,ipme,morder,ngx,ngy,ngz,ngmax 114 integer ipolt,niterw,niters,mshitw,mshits,noshak,nbias,mropt 115 integer itscal,ipscal,ipopt,islow,mdalgo,ntest,numpmf,npmfa,npmfi 116 integer npgdec,ngrx,ngry,ngrz,mseq,nseq,nhop,nlda,nldat,nhops 117 real*8 box(3),boxh(3),vlat(3,3),vlati(3,3),rshrt,rlong,rrest, 118 + rshrt2,rlong2,rrest2,deriv(24,2),ep2(3),ep3(3), 119 + dfrdf,ewwl(2),zw(3,3,2),rffww,ewwr(2),drdf,ealpha,ewwq(2),rdfvol, 120 + recip(3,3),volume,epme,vpme(6),tolsha,xbm(3),facpsc,pscale, 121 + ewc(24) 122 real*8 rffsw,rffss,shift0(6),shift1(6),epmecs,epmecw,vpmeb(6) 123 real*8 q14fac,pi,twopi,qfac,alpha,pmetol,temp,tempw,temps,pres 124 real*8 tstep,tstepi,wbox,tmpext,prsext,tmwrlx,tmsrlx,prsrlx,epmf 125 real*8 factmp,factmw,factms,scalew,scales,ewk,ek 126 real*8 ewkc(3,3),eskc(3,3),ekc(3,3),z(3,3),prx(3,3) 127 real*8 edrs,field,fvect(3),ffreq,totchg 128 real*8 virial,scaleq,ubias,facpmf,rhop,rhop2,thop,stime 129 integer llww,lsww,llsw,lssw,llss,lsss,includ,nfhop,ipbtyp,iffld 130 logical llist,lpair,ltwin,llong,lssscl,lpmf,lpmfc,lpmfcc,lanal 131 logical lhop,lqhop,lfree 132 logical ithint,ith(24),ipert2,ipert3,ip2(24),ip3(24) 133 common/cf_box/box,boxh,vlat,vlati,rshrt,rlong,rrest,rshrt2, 134 + rlong2,rrest2,deriv,ep2,ep3,dfrdf,ewwl,zw,rffww,ewwr,drdf, 135 + ealpha,ewwq,rdfvol,rffsw,rffss,shift0,shift1,epmecs,epmecw,vpmeb, 136 + q14fac,pi,twopi,qfac,alpha,pmetol,recip,volume,epme,vpme,tolsha, 137 + tstep,tstepi,wbox,xbm,tmpext,prsext,tmwrlx,tmsrlx,prsrlx,pres, 138 + temp,tempw,temps,factmp,factmw,factms,scalew,scales,ewk,ek,edrs, 139 + ewkc,eskc,facpsc,pscale,ewc,epmf,virial,field,fvect,ffreq,totchg, 140 + prx,z,ekc,scaleq,ubias,facpmf,rhop,rhop2,thop,stime, 141 + ntype,npbtyp,nbxtyp,lstype,icntrl,iradgy,mset,iset,nfhop, 142 + ipbtyp,ngc,ngl,nfrdf,ifstep,ngrww,ireact,npener,ipme,lpww,lpsw, 143 + lpss,ngrsw,ngrss,nrwrec,isolvo,npww,npsw,npss,morder,nbias,mropt, 144 + ngx,ngy,ngz,ngmax,ipolt,niterw,niters,mshitw,mshits,noshak, 145 + itscal,ipscal,ipopt,islow,mdalgo,ntest,numpmf,npmfa,npmfi,npgdec, 146 + ngrx,ngry,ngrz,mseq,nseq,nhop,nlda,nldat,nhops,iffld, 147 + llww,lsww,llsw,lssw,llss,lsss,includ, 148 + llist,lpair,ltwin,llong,lssscl,lpmf,lpmfc,lpmfcc,lanal,lhop, 149 + lqhop,lfree,ithint,ith,ipert2,ipert3,ip2,ip3 150 character*10 ffield 151 character*16 wnam(100) 152 common/cf_chr/ffield,wnam 153 integer lfnhop 154 common/cf_lfn/lfnhop 155 156 157