X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCOMMON.CONTROL;h=e13259d3de19738493253b847d1643d14e7ad64e;hb=00ff2d632b212c4d4a388e8f7f5394763b65e3bb;hp=b8a775eb849513b8bb08f3ffad850ce8b72d7503;hpb=f038962fbb96e0c2c6f1ccb910373ceddd5b387b;p=unres.git diff --git a/source/unres/src_MD-M/COMMON.CONTROL b/source/unres/src_MD-M/COMMON.CONTROL index b8a775e..e13259d 100644 --- a/source/unres/src_MD-M/COMMON.CONTROL +++ b/source/unres/src_MD-M/COMMON.CONTROL @@ -1,14 +1,18 @@ integer modecalc,iscode,indpdb,indback,indphi,iranconf,icheckgrad, - & inprint,i2ndstr,mucadyn,constr_dist,symetr,AFMlog,selfguide + & inprint,i2ndstr,mucadyn,constr_dist,symetr,AFMlog,selfguide, + & shield_mode,tor_mode 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,AFMlog, - & selfguide + & selfguide,AFMlog,shield_mode,tor_mode, + & 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