#include "../include/dprec.fh" !-------------BEGIN md.h ------------------------------------------------ ! NOTE: if you change this file, make sure you change the corresponding file ! in both src/sander/md.h and AmberTools/src/sqm/md.h integer BC_MDI ! size in integers of common block mdi integer BC_MDR ! size in Reals of common block mdr ! ... integer variables: integer nrp,nspm,ig,ntx,ntcx, &!5 ntxo,ntt,ntp,ntr,init, &!10 ntcm,nscm,isolvp,nsolut,klambda, &!15 ntc,ntcc,ntf,ntid,ntn, &!20 ntnb,nsnb,ndfmin,nstlim,nrc, &!25 ntrx,npscal,imin,maxcyc,ncyc, &!30 ntmin,irest,jfastw, &!33 ibgwat,ienwat,iorwat, &!36 iwatpr,nsolw,igb,alpb,iyammp, &!41 gbsa,vrand,iwrap,nrespa,irespa,nrespai,icfe, &!48 rbornstat,ivcap,iconstreff, &!51 neb,vv,tmode,ipol,iesp,ievb,nodeid,num_noshake, &!59 idecomp,icnstph,ntcnstph,maxdup,numexchg,repcrd,numwatkeep,hybridgb, &!67 ibgion,ienion,profile_mpi, &!70 ipb,inp,ntrelax,relaxing,dec_verbose,vdwmodel, &!76 csurften, ninterface, no_ntt3_sync !79 common/mdi/nrp,nspm,ig, & !3 ntx,ntcx,ntxo,ntt,ntp,ntr,init,ntcm,nscm, & !12 isolvp,nsolut,ntc,ntcc,ntf,ntid,ntn,ntnb,nsnb,ndfmin, & !22 nstlim,nrc,ntrx,npscal,imin,maxcyc,ncyc,ntmin, & !30 irest,jfastw,ibgwat,ienwat,iorwat, & !35 iwatpr,nsolw,igb,alpb,iyammp,gbsa,vrand,numexchg,repcrd, & !44 numwatkeep,hybridgb, & !46 iwrap,nrespa,irespa,nrespai,icfe,rbornstat, & !52 ivcap,iconstreff,idecomp,klambda,icnstph,ntcnstph,maxdup,neb,vv, &!61 tmode,ipol,iesp,ievb,nodeid,num_noshake,ibgion,ienion, & !69 profile_mpi,ipb,inp,ntrelax,relaxing,dec_verbose,vdwmodel, & !76 csurften, ninterface, no_ntt3_sync !79 parameter (BC_MDI=79) ! Number of elements in the common block; ! Be sure to update if you change things ! ... floats: _REAL_ t,dt,temp0,tautp,pres0,comp,taup,temp,tempi, & !9 tol,taur,dx0,drms,vlimit,rbtarg(9),tmass,tmassinv, & !25 kappa,offset,surften,gamma_ln,extdiel,intdiel,rdt, & !32 gbalpha,gbbeta,gbgamma,cut_inner,clambda,saltcon, & !38 solvph,rgbmax,fsmax,restraint_wt, & !42 skmin,skmax,vfac,gbneckscale,v11,v12,v22,kevb,evbt,Arad, & !52 gbalphaH,gbbetaH,gbgammaH, & !55 Hai Nguyen gbalphaC,gbbetaC,gbgammaC, & !58 gbalphaN,gbbetaN,gbgammaN, & !61 gbalphaOS,gbbetaOS,gbgammaOS, & !64 Hai Nguyen gbalphaP,gbbetaP,gbgammaP, & !67 Sh,Sc,Sn,So,Ss,Sp, & ! 73 Hai Nguyen gamma_ten !74 common/mdr/t,dt,temp0,tautp,pres0,comp,taup,temp,tempi, & !9 tol,taur,dx0,drms,vlimit,rbtarg,tmass,tmassinv, & !25 kappa,offset,surften,gamma_ln,extdiel,intdiel,rdt, & !32 gbalpha,gbbeta,gbgamma,cut_inner,clambda,saltcon, & !38 solvph,rgbmax,fsmax,restraint_wt,skmin,skmax,vfac,gbneckscale, &!46 v11,v12,v22,kevb,evbt,Arad, & !52 gbalphaH,gbbetaH,gbgammaH, & !55 !Hai Nguyen: add igb 8 parameters gbalphaC,gbbetaC,gbgammaC, & !58 gbalphaN,gbbetaN,gbgammaN, & !61 gbalphaOS,gbbetaOS,gbgammaOS, & !64 gbalphaP,gbbetaP,gbgammaP, & !67 Sh,Sc,Sn,So,Ss,Sp, & !73 gamma_ten !74 parameter (BC_MDR=74) ! Number of elements in the common block; ! Be sure to update if you change things ! ... strings: character(len=4) iwtnm,iowtnm,ihwtnm character(len=256) restraintmask,bellymask,tgtfitmask,& tgtrmsmask,noshakemask,crgmask,iwrap_mask common/mds/ restraintmask,bellymask,tgtfitmask,tgtrmsmask,noshakemask,crgmask, & iwtnm,iowtnm,ihwtnm(2),iwrap_mask !-------------END md.h ------------------------------------------------