X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD%2FCOMMON.CONTROL;h=eeb46be174733e5dffe4fd0056f4742722802b3d;hb=12cbc12a29258591c69825ec212046c31733e5a2;hp=8a3fbf57d54106efe682ce0bfe5e06d6235d1512;hpb=640bb912c3b2b3ca0742fa4d15735e0eea2e7744;p=unres.git diff --git a/source/unres/src_MD/COMMON.CONTROL b/source/unres/src_MD/COMMON.CONTROL index 8a3fbf5..eeb46be 100644 --- a/source/unres/src_MD/COMMON.CONTROL +++ b/source/unres/src_MD/COMMON.CONTROL @@ -1,20 +1,23 @@ integer modecalc,iscode,indpdb,indback,indphi,iranconf,icheckgrad, - & inprint,i2ndstr,mucadyn,constr_dist,constr_homology,homol_nset - real*8 waga_dist1,waga_angle1 - real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut + & iprint,i2ndstr,mucadyn,constr_dist,constr_homology,homol_nset + real*8 waga_homology + real*8 waga_dist, waga_angle, waga_theta, waga_d, dist_cut, + & dist2_cut,checkgrad_inc logical minim,refstr,pdbref,outpdb,outmol2,outx,overlapsc, & energy_dec, & sideadd,lsecondary,read_cart,unres_pdb, & vdisulf,searchsc,lmuca,dccart,extconf,out1file, - & gnorm_check,gradout,split_ene - common /cntrl/ modecalc,iscode,indpdb,indback,indphi,iranconf, + & gnorm_check,gradout,split_ene,read2sigma + & ,start_from_model + common /cntrl/ checkgrad_inc, + & modecalc,iscode,indpdb,indback,indphi,iranconf, & icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,outx, & iprint, & overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb & ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file, & constr_dist,gnorm_check,gradout,split_ene,constr_homology, - & homol_nset - common /homol/ waga_dist1(maxprocs/20), waga_angle1(maxprocs/20), - & waga_dist, waga_angle, waga_theta, waga_d, dist_cut + & homol_nset,read2sigma,start_from_model + common /homol/ waga_homology(maxprocs/20), + & waga_dist, waga_angle, waga_theta, waga_d, dist_cut,dist2_cut C... minim = .true. means DO minimization. C... energy_dec = .true. means print energy decomposition matrix