& d_a(3,0:MAXRES2),d_a_work(6*MAXRES),kinetic_force(MAXRES6),
& Gsqrp(MAXRES2,MAXRES2),Gsqrm(MAXRES2,MAXRES2),
& vtot(MAXRES2),Gvec(maxres2,maxres2),Geigen(maxres2)
+
+ real*8 odl(max_template,maxdim),sigma_odl(max_template,maxdim),
+ & dih(max_template,maxres),sigma_dih(max_template,maxres),
+ & sigma_odlir(max_template,maxdim)
+c
+c Specification of new variables used in subroutine e_modeller
+c modified by FP (Nov.,2014)
+ real*8 xxtpl(max_template,maxres),yytpl(max_template,maxres),
+ & zztpl(max_template,maxres),thetatpl(max_template,maxres),
+ & sigma_theta(max_template,maxres),
+ & sigma_d(max_template,maxres)
+c
+
+ integer ires_homo(maxdim),
+ & jres_homo(maxdim),idomain(max_template,maxres)
+
double precision v_ini,d_time,d_time0,t_bath,tau_bath,
& EK,potE,potEcomp(0:n_ene+4),totE,totT,amax,kinetic_T,dvmax,damax,
& edriftmax,
integer n_timestep,ntwx,ntwe,lang,count_reset_moment,
& count_reset_vel,reset_fricmat,nfrag,npair,nfrag_back,
& ifrag_back(3,maxfrag_back,maxprocs/20),ntime_split,ntime_split0,
- & maxtime_split
+ & maxtime_split,lim_odl,lim_dih,link_start_homo,link_end_homo,
+ & idihconstr_start_homo,idihconstr_end_homo
+c
+c FP (30/10/2014)
+c
+c integer ithetaconstr_start_homo,ithetaconstr_end_homo
+c
integer nresn,nyosh,nnos
double precision glogs,qmass,vlogs,xlogs
logical large,print_compon,tbf,rest,reset_moment,reset_vel,
- & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp
+ & surfarea,rattle,usampl,mdpdb,RESPA,tnp,tnp1,tnh,xiresp,preminim,
+ & l_homo(max_template,maxdim)
integer igmult_start,igmult_end,my_ng_count,ng_start,ng_counts,
& nginv_start,nginv_counts,myginv_ng_count
+
common /back_constr/ uconst_back,utheta,ugamma,uscdiff,
& dutheta,dugamma,duscdiff,duscdiffx,
& wfrag_back,nfrag_back,ifrag_back
+ common /homrestr/ odl,dih,sigma_dih,sigma_odl,
+ & lim_odl,lim_dih,ires_homo,jres_homo,link_start_homo,
+ & link_end_homo,idihconstr_start_homo,idihconstr_end_homo,
+ & idomain,l_homo
+c
+c FP (30/10/2014,04/03/2015)
+c
+ common /homrestr_double/
+ & xxtpl,yytpl,zztpl,thetatpl,sigma_theta,sigma_d,sigma_odlir
+c
common /qmeas/ qfrag,qpair,qinfrag,qinpair,wfrag,wpair,eq_time,
& Ucdfrag,Ucdpair,dUdconst,dUdxconst,dqwol,dxqwol,Uconst,
& iset,mset,nset,usampl,ifrag,ipair,npair,nfrag
common /mdpar/ v_ini,d_time,d_time0,scal_fric,
& t_bath,tau_bath,dvmax,damax,n_timestep,mdpdb,
& ntime_split,ntime_split0,maxtime_split,
- & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh
+ & ntwx,ntwe,large,print_compon,tbf,rest,tnp,tnp1,tnh,preminim
common /MDcalc/ totT,totE,potE,potEcomp,EK,amax,edriftmax,
& kinetic_T
common /lagrange/ d_t,d_t_old,d_t_new,d_t_work,
& ng_start(0:MaxProcs-1),ng_counts(0:MaxProcs-1),
& nginv_start(0:MaxProcs),nginv_counts(0:MaxProcs-1)
double precision pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,E_long,
- & sold_np,d_t_half,Csplit
+ & sold_np,d_t_half,Csplit,hhh
common /nosepoincare/ pi_np,pistar,s_np,s12_np,Q_np,E_old,H0,
- & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit
+ & E_long,sold_np,d_t_half(3,0:MAXRES2),Csplit,hhh
common /nosehoover/ glogs(maxmnh),qmass(maxmnh),
& vlogs(maxmnh),xlogs(maxmnh),
& nresn,nyosh,nnos,xiresp
+ integer hmc,hmc_acc
+ double precision dc_hmc,hmc_etot,totThmc
+ common /hmc_md/ dc_hmc(3,0:maxres2),hmc_etot,totThmc,hmc,hmc_acc