X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Finitialize_p.F;h=67643165ab5c59650e05a71d562589c4dd543d85;hb=2c3a2cc1f2c409fa34495825d2c9febd53eb630e;hp=e8eac93641d2361301f475e2bcf410009783e2ae;hpb=175f9b9db89039e8aaea547c80e7fcb8ab979803;p=unres.git diff --git a/source/cluster/wham/src/initialize_p.F b/source/cluster/wham/src/initialize_p.F index e8eac93..6764316 100644 --- a/source/cluster/wham/src/initialize_p.F +++ b/source/cluster/wham/src/initialize_p.F @@ -237,7 +237,7 @@ c------------------------------------------------------------------------- & "WHOMOLOGY","WDFAD","WDFAT","WDFAN","WDFAB"," "," "/ data nprint_ene /23/ data print_order /1,2,3,17,11,12,13,14,4,5,6,7,8,9,10,16,15,18,19, - & 20,21,22,23,24,25/ + & 20,21,22,23,24,25,0,0/ end c--------------------------------------------------------------------------- subroutine init_int_table @@ -605,7 +605,7 @@ c include 'COMMON.SETUP' link_start_homo=1 link_end_homo=lim_odl idihconstr_start_homo=nnt+3 - idihconstr_end_homo=lim_dih+3 + idihconstr_end_homo=lim_dih+nnt-1+3 write (iout,*) & ' lim_odl',lim_odl,' link_start=',link_start_homo, & ' link_end',link_end_homo,' lim_dih',lim_dih,