X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Finitialize_p.F;h=c4baab238d21275c8b00284bbb9290ec7a335f29;hb=0c5fb524ca994d617a32adfb678302e2f3dcef1e;hp=818abde498a0f983aac95ddf0b49c21981d3107d;hpb=9b46e3da575cb549a4070ee7d0c75efc729951e6;p=unres.git diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F index 818abde..c4baab2 100644 --- a/source/unres/src_MD-M/initialize_p.F +++ b/source/unres/src_MD-M/initialize_p.F @@ -119,6 +119,14 @@ C icsa_in=40 crc for ifc error 118 icsa_pdb=42 +C Lipidic input file for parameters range 60-79 + iliptranpar=60 +C input file for transfer sidechain and peptide group inside the +C lipidic environment if lipid is implicite + +C DNA input files for parameters range 80-99 +C Suger input files for parameters range 100-119 +C All-atom input files for parameters range 120-149 C C Set default weights of the energy terms. C @@ -632,6 +640,8 @@ C Partition local interactions call int_bounds(nct-nnt,ibondp_start,ibondp_end) ibondp_start=ibondp_start+nnt ibondp_end=ibondp_end+nnt + call int_bounds(nres,ilip_start,ilip_end) + ilip_start=ilip_start call int_bounds1(nres-1,ivec_start,ivec_end) c print *,"Processor",myrank,fg_rank,fg_rank1, c & " ivec_start",ivec_start," ivec_end",ivec_end @@ -1156,6 +1166,8 @@ c write (iout,*) "MPI_ROTAT2",MPI_ROTAT2 iset_end=nres+1 iint_start=2 iint_end=nres-1 + ilip_start=1 + ilip_end=nres #endif return end