X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCOMMON.CONTROL;h=c27bec84b0bd46aabba3dd13aefe4b80f05e794a;hb=6f352fb19a065386a573d715b09235bbdcfdd744;hp=40346c751a45f4ce7029d994a24396b23a21525e;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/unres/src_MD-M/COMMON.CONTROL b/source/unres/src_MD-M/COMMON.CONTROL index 40346c7..c27bec8 100644 --- a/source/unres/src_MD-M/COMMON.CONTROL +++ b/source/unres/src_MD-M/COMMON.CONTROL @@ -1,13 +1,18 @@ integer modecalc,iscode,indpdb,indback,indphi,iranconf,icheckgrad, - & inprint,i2ndstr,mucadyn,constr_dist,symetr + & inprint,i2ndstr,mucadyn,constr_dist,symetr,AFMlog,selfguide, + & shield_mode,tor_mode,tubelog,genconstr 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 - common /cntrl/ modecalc,iscode,indpdb,indback,indphi,iranconf, + & gnorm_check,gradout,split_ene,with_theta_constr + double precision aincr + common /cntrl/ aincr,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 + & selfguide,AFMlog,shield_mode,tor_mode,tubelog,genconstr, + & 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