X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCOMMON.CONTROL;fp=source%2Funres%2Fsrc_MD-M%2FCOMMON.CONTROL;h=04cbfb715506dd22c8c1dbd4e45f963bb70bda66;hb=7308760ff07636ef6b1ee28d8c3a67a23c14b34b;hp=b8a775eb849513b8bb08f3ffad850ce8b72d7503;hpb=9a54ab407f6d0d9d564d52763b3e2136450b9ffc;p=unres.git diff --git a/source/unres/src_MD-M/COMMON.CONTROL b/source/unres/src_MD-M/COMMON.CONTROL index b8a775e..04cbfb7 100644 --- a/source/unres/src_MD-M/COMMON.CONTROL +++ b/source/unres/src_MD-M/COMMON.CONTROL @@ -1,14 +1,16 @@ 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 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 + & selfguide,AFMlog,shield_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