X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCOMMON.CONTROL;h=6c0980ca473d935b2614b52567e3018c2f30eeb0;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hp=f9184f86d2ca08a878794ea0ae00d197eedbf042;hpb=84bd5165b1f28ca095851e740cbcc1ff2a6be29c;p=unres.git diff --git a/source/unres/src_MD-M/COMMON.CONTROL b/source/unres/src_MD-M/COMMON.CONTROL index f9184f8..6c0980c 100644 --- a/source/unres/src_MD-M/COMMON.CONTROL +++ b/source/unres/src_MD-M/COMMON.CONTROL @@ -1,13 +1,15 @@ integer modecalc,iscode,indpdb,indback,indphi,iranconf,icheckgrad, - & inprint,i2ndstr,mucadyn,constr_dist,symetr,AFMlog + & inprint,i2ndstr,mucadyn,constr_dist,symetr,AFMlog,selfguide logical minim,refstr,pdbref,outpdb,outmol2,overlapsc,energy_dec, & sideadd,lsecondary,read_cart,unres_pdb, & vdisulf,searchsc,lmuca,dccart,extconf,out1file, - & gnorm_check,gradout,split_ene + & gnorm_check,gradout,split_ene,with_theta_constr common /cntrl/ modecalc,iscode,indpdb,indback,indphi,iranconf, & icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,iprint, & overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb & ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file, - & constr_dist,gnorm_check,gradout,split_ene,symetr,AFMlog + & selfguide,AFMlog, + & constr_dist,gnorm_check,gradout,split_ene,with_theta_constr, + & symetr C... minim = .true. means DO minimization. C... energy_dec = .true. means print energy decomposition matrix