From: Adam Sieradzan Date: Mon, 23 Jan 2017 11:04:40 +0000 (+0100) Subject: nano part 3 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=5ba2a6014fbd859202ed28885b66520ac09bb77d nano part 3 --- diff --git a/source/unres/src_MD-M/COMMON.INTERACT b/source/unres/src_MD-M/COMMON.INTERACT index be18ffe..f94a51b 100644 --- a/source/unres/src_MD-M/COMMON.INTERACT +++ b/source/unres/src_MD-M/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,dcavtub,acavtub,bcavtub,ccavtub double precision wdti,wdti2,wdti4,wdti8, & wdtii,wdtii2,wdtii4,wdtii8 common /nosehoover_dt/ @@ -15,7 +15,8 @@ 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,acavtub(ntyp),dcavtub(ntyp), + & bcavtub(ntyp),ccavtub(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), diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index e6275dd..d44e78f 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -12668,11 +12668,11 @@ C Now cavity term E=a(x+bsqrt(x)+c)/(1+dx^12) if (acavtub(iti).eq.0.0d0) go to 667 denominator=(1.0+dcavtub(iti)*rdiff6*rdiff6) enecavtube(i)= - & acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)+cavtub(iti)) + & acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff)+ccavtub(iti)) & /denominator faccav=(acavtub(iti)*(1.0+bcavtub(iti)/2.0/sqrt(rdiff)) & *denominator-acavtub(iti)*(rdiff+bcavtub(iti)*sqrt(rdiff) - & +cavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti)) + & +ccavtub(iti))*rdiff6**2.0d0/rdiff*dcavtub(iti)) & /denominator**2.0d0 fac=fac+faccav 667 continue