X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2FCOMMON.INTERACT;h=9b023e5db82ce4dd3826062c34664591fc1b6427;hb=58980cd5a21077fd523753ffccc036765ef70d82;hp=14416adc14162223a8dc19db4572041d67032bcb;hpb=d02292725c202ff9c2749beac934bf1630f9017e;p=unres.git diff --git a/source/unres/src-HCD-5D/COMMON.INTERACT b/source/unres/src-HCD-5D/COMMON.INTERACT index 14416ad..9b023e5 100644 --- a/source/unres/src-HCD-5D/COMMON.INTERACT +++ b/source/unres/src-HCD-5D/COMMON.INTERACT @@ -22,22 +22,45 @@ & iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,iatel_e_vdw, & iatscp_s,iatscp_e,ispp,iscp C 3/26/20 Interaction lists +C 10/26/20 Upgraded to interaction lists for RESPA integer newcontlisti(maxint_res*maxres), + & newcontlisti_long(maxint_res*maxres), + & newcontlisti_short(maxint_res*maxres), & newcontlistj(maxint_res*maxres), + & newcontlistj_long(maxint_res*maxres), + & newcontlistj_short(maxint_res*maxres), & newcontlistppi(maxint_res*maxres), & newcontlistppj(maxint_res*maxres), - & newcontlistpp_vdwi(maxint_res*maxres), - & newcontlistpp_vdwj(maxint_res*maxres), + & newcontlistpp_vdwi_short(maxint_res*maxres), + & newcontlistpp_vdwj_short(maxint_res*maxres), & newcontlistscpi(2*maxint_res*maxres), + & newcontlistscpi_long(2*maxint_res*maxres), + & newcontlistscpi_short(2*maxint_res*maxres), & newcontlistscpj(2*maxint_res*maxres), + & newcontlistscpj_long(2*maxint_res*maxres), + & newcontlistscpj_short(2*maxint_res*maxres), & g_listscsc_start,g_listscsc_end,g_listpp_start,g_listpp_end, - & g_listpp_vdw_start,g_listpp_vdw_end,g_listscp_start,g_listscp_end - common /interact_list/newcontlisti,newcontlistj,g_listscsc_start, - & g_listscsc_end,newcontlistppi,newcontlistppj,g_listpp_start, - & g_listpp_end,newcontlistpp_vdwi,newcontlistpp_vdwj, - & g_listpp_vdw_start,g_listpp_vdw_end, - & newcontlistscpi,newcontlistscpj,g_listscp_start, - & g_listscp_end + & g_listscp_start,g_listscp_end, + & g_listscsc_start_long,g_listscsc_end_long, + & g_listscp_start_long,g_listscp_end_long, + & g_listscsc_start_short,g_listscsc_end_short, + & g_listpp_vdw_start_short,g_listpp_vdw_end_short, + & g_listscp_start_short,g_listscp_end_short + common /interact_list/ + & newcontlisti,newcontlisti_long,newcontlisti_short, + & newcontlistj,newcontlistj_long,newcontlistj_short, + & g_listscsc_start,g_listscsc_start_long,g_listscsc_start_short, + & g_listscsc_end,g_listscsc_end_long,g_listscsc_end_short, + & newcontlistppi,newcontlistppj,g_listpp_start, + & g_listpp_end, + & newcontlistpp_vdwi_short, + & newcontlistpp_vdwj_short, + & g_listpp_vdw_start_short, + & g_listpp_vdw_end_short, + & newcontlistscpi,newcontlistscpi_long,newcontlistscpi_short, + & newcontlistscpj,newcontlistscpj_long,newcontlistscpj_short, + & g_listscp_start,g_listscp_start_long,g_listscp_start_short, + & g_listscp_end,g_listscp_end_long,g_listscp_end_short C 12/1/95 Array EPS included in the COMMON block. double precision eps,epslip,sigma,sigmaii,rs0,chi,chip,alp, & sigma0,sigii,