unres

[unres.git] / source / unres / src-HCD-5D / COMMON.INTERACT

diff --git a/source/unres/src-HCD-5D/COMMON.INTERACT b/source/unres/src-HCD-5D/COMMON.INTERACT
index 8e4e063..2a55393 100644 (file)
--- a/source/unres/src-HCD-5D/COMMON.INTERACT
+++ b/source/unres/src-HCD-5D/COMMON.INTERACT
@@ -1,6 +1,6 @@
       double precision aa,bb,augm,aad,bad,app,bpp,ale6,ael3,ael6,
      &aa_lip,bb_lip,aa_aq,bb_aq,sc_aa_tube_par,sc_bb_tube_par,
-     & pep_aa_tube,pep_bb_tube
+     & pep_aa_tube,pep_bb_tube,alpha_GB,alpha_GB1
 
       integer expon,expon2
       integer nnt,nct,nint_gr,istart,iend,itype,itel,itypro,
@@ -11,7 +11,7 @@
       common /interact/aa_aq(ntyp,ntyp),bb_aq(ntyp,ntyp),
      & aa_lip(ntyp,ntyp),bb_lip(ntyp,ntyp),
      & sc_aa_tube_par(ntyp),sc_bb_tube_par(ntyp),
-     & pep_aa_tube,pep_bb_tube,
+     & pep_aa_tube,pep_bb_tube,alpha_GB,alpha_GB1,
      & augm(ntyp,ntyp),
      & aad(ntyp,2),bad(ntyp,2),app(2,2),bpp(2,2),ael6(2,2),ael3(2,2),
      & expon,expon2,nnt,nct,nint_gr(maxres),istart(maxres,maxint_gr),
@@ -22,18 +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
-      integer newcontlisti(2000*maxres),newcontlistj(2000*maxres),
-     & newcontlistppi(2000*maxres),newcontlistppj(2000*maxres),
-     & newcontlistpp_vdwi(2000*maxres),newcontlistpp_vdwj(2000*maxres),
-     & newcontlistscpi(2000*maxres),newcontlistscpj(2000*maxres),
+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_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,
@@ -54,8 +81,8 @@ c 12/5/03 modified 09/18/03 Bond stretching parameters.
      & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp),
      & distchainmax,nbondterm(ntyp)
 C 01/29/15 Lipidic parameters
-      double precision   pepliptran,liptranene,
+      double precision   pepliptran,liptranene, lipscale, 
      &tubetranene, tubetranenepep
-      common /lipid/ pepliptran,liptranene(ntyp)
+      common /lipid/ pepliptran,liptranene(ntyp),lipscale
       common /tubepar/ tubetranene(ntyp), tubetranenepep