X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2FCOMMON.INTERACT;h=448e829ebe65f079097d16ee22d49348e1f9e3c2;hb=d7d33ac73e7386cf74bb07da09b67fa6619a0b11;hp=982ae4ac6c6beb7a917adec77959be5857251539;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git diff --git a/source/unres/src_MD-M/COMMON.INTERACT b/source/unres/src_MD-M/COMMON.INTERACT index 982ae4a..448e829 100644 --- a/source/unres/src_MD-M/COMMON.INTERACT +++ b/source/unres/src_MD-M/COMMON.INTERACT @@ -1,11 +1,14 @@ - double precision aa,bb,augm,aad,bad,app,bpp,ale6,ael3,ael6 + double precision aa,bb,augm,aad,bad,app,bpp,ale6,ael3,ael6, + &aa_lip,bb_lip,aa_aq,bb_aq integer expon,expon2 integer nnt,nct,nint_gr,istart,iend,itype,itel,itypro, & ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr,iscpstart, & iscpend,iatsc_s,iatsc_e, & iatel_s,iatel_e,iatscp_s,iatscp_e,iatel_s_vdw,iatel_e_vdw, & ispp,iscp - common /interact/aa(ntyp,ntyp),bb(ntyp,ntyp),augm(ntyp,ntyp), + common /interact/aa_aq(ntyp,ntyp),bb_aq(ntyp,ntyp), + & aa_lip(ntyp,ntyp),bb_lip(ntyp,ntyp), + & 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), & iend(maxres,maxint_gr),itype(maxres),itel(maxres),itypro, @@ -15,16 +18,25 @@ & iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,iatel_e_vdw, & iatscp_s,iatscp_e,ispp,iscp C 12/1/95 Array EPS included in the COMMON block. - double precision eps,sigma,sigmaii,rs0,chi,chip,alp,sigma0,sigii, + double precision eps,epslip,sigma,sigmaii,rs0,chi,chip,alp, + & sigma0,sigii, & rr0,r0,r0e,r0d,rpp,epp,elpp6,elpp3,eps_scp,rscp - common /body/eps(ntyp,ntyp),sigma(0:ntyp1,0:ntyp1), + common /body/eps(ntyp,ntyp),epslip(ntyp,ntyp), + & sigma(0:ntyp1,0:ntyp1), & sigmaii(ntyp,ntyp), & rs0(ntyp,ntyp),chi(ntyp,ntyp),chip(ntyp),alp(ntyp),sigma0(ntyp), & sigii(ntyp),rr0(ntyp),r0(ntyp,ntyp),r0e(ntyp,ntyp),r0d(ntyp,2), - & rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),eps_scp(20,2),rscp(20,2) + & rpp(2,2),epp(2,2),elpp6(2,2),elpp3(2,2),eps_scp(ntyp,2), + & rscp(ntyp,2) c 12/5/03 modified 09/18/03 Bond stretching parameters. - double precision vbldp0,vbldsc0,akp,aksc,abond0,distchainmax + double precision vbldp0,vbldpDUM, + & vbldsc0,akp,aksc,abond0,distchainmax integer nbondterm - common /stretch/ vbldp0,vbldsc0(maxbondterm,ntyp),akp, + common /stretch/ vbldp0,vbldpDUM, + & vbldsc0(maxbondterm,ntyp),akp, & aksc(maxbondterm,ntyp),abond0(maxbondterm,ntyp), & distchainmax,nbondterm(ntyp) +C 01/29/15 Lipidic parameters + double precision pepliptran,liptranene + common /lipid/ pepliptran,liptranene(ntyp) +