X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD_DFA%2Fcheck_bond.f;fp=source%2Funres%2Fsrc_MD_DFA%2Fcheck_bond.f;h=c8a4ad1d78ba71aaf48e3878f7269f26ce3688f3;hb=d21d93a57773de0c363db8764a376202f3a0552d;hp=0000000000000000000000000000000000000000;hpb=b8f5b4118dc932c21ad2bdbba905850f8297a6a2;p=unres.git diff --git a/source/unres/src_MD_DFA/check_bond.f b/source/unres/src_MD_DFA/check_bond.f new file mode 100644 index 0000000..c8a4ad1 --- /dev/null +++ b/source/unres/src_MD_DFA/check_bond.f @@ -0,0 +1,20 @@ + subroutine check_bond +C Subroutine is checking if the fitted function which describs sc_rot_pot +C is correct, printing, alpha,beta, energy, data - for some known theta. +C theta angle is read from the input file. Sc_rot_pot are printed +C for the second residue in sequance. + include 'DIMENSIONS' + include 'COMMON.VAR' + include 'COMMON.GEO' + include 'COMMON.INTERACT' + include 'COMMON.CHAIN' + double precision energia(0:n_ene) + it=itype(2) + do i=1,101 + vbld(nres+2)=0.5d0+0.05d0*(i-1) + call chainbuild + call etotal(energia) + write (2,*) vbld(nres+2),energia(17) + enddo + return + end