X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=15f1e197831f698be3ec6c2d470d823029bd0af3;hb=294e17e0754856766b19c5296e6f20d2bfab579f;hp=bdc3269d40364c40a5665c0ff4c0dbb79df0ca11;hpb=29c2a95f7c3afbc83690ae6148c805a3572dc3fd;p=unres.git diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F index bdc3269..15f1e19 100644 --- a/source/unres/src_MD-M/initialize_p.F +++ b/source/unres/src_MD-M/initialize_p.F @@ -630,12 +630,13 @@ c & " ivec_start",ivec_start," ivec_end",ivec_end call int_bounds(ndih_constr,idihconstr_start,idihconstr_end) endif if (ntheta_constr.eq.0) then - idihconstr_start=1 - idihconstr_end=0 + ithetaconstr_start=1 + ithetaconstr_end=0 else call int_bounds & (ntheta_constr,ithetaconstr_start,ithetaconstr_end) endif +C print *,ntheta_constr,ithetaconstr_start,ithetaconstr_end c nsumgrad=(nres-nnt)*(nres-nnt+1)/2 c nlen=nres-nnt+1 nsumgrad=(nres-nnt)*(nres-nnt+1)/2