From: Adam Kazimierz Sieradzan Date: Fri, 6 Jul 2012 06:08:43 +0000 (-0400) Subject: zmiana do DiL X-Git-Tag: v.3.2~72^2~5^2~3 X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=2958e81241cbcb0ccf96891c89c753689ac6f709 zmiana do DiL --- diff --git a/PARAM/pot_tor_G631_DIL.parm b/PARAM/pot_tor_G631_DIL.parm new file mode 100644 index 0000000..e17ff96 --- /dev/null +++ b/PARAM/pot_tor_G631_DIL.parm @@ -0,0 +1,212 @@ +3 *** Parameters derived by integrating MP2/6-31G** local energy surfaces *** +1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 2 +6 0 ** Gly-D-Pro-reg + 1 -1.02141E+00 -1.21787E+00 + 2 2.66194E-03 1.01052E-02 + 3 1.41880E-02 -1.29145E-02 + 4 -5.54912E-02 -1.54449E-02 + 5 2.72669E-02 4.68748E-02 + 6 7.92569E-03 -3.12502E-02 +6 0 ** Gly-D-Ala-reg + 1 9.97046E-02 2.66476E-01 + 2 -1.69687E-02 -4.91316E-02 + 3 2.50219E-01 -6.24989E-02 + 4 -1.52445E-01 -1.24202E-01 + 5 -9.21242E-03 -9.52846E-04 + 6 6.34622E-03 -4.58307E-03 +6 0 ** Gly-Gly-reg + 1 5.82776E-02 8.29421E-03 + 2 1.17968E-02 -6.32277E-03 + 3 3.64005E-01 1.64751E-02 + 4 -1.43911E-01 5.05281E-04 + 5 -5.30277E-02 -7.79971E-04 + 6 1.94629E-02 2.41670E-03 +6 0 ** Gly-L-Ala-reg + 1 5.77599E-02 -2.82304E-01 + 2 -2.09639E-02 4.90595E-02 + 3 2.50483E-01 6.50655E-02 + 4 -1.48647E-01 1.30048E-01 + 5 -5.22649E-03 -1.28325E-03 + 6 6.35252E-03 5.08303E-03 +6 0 ** Gly-L-Pro-reg + 1 -1.01829E+00 1.21991E+00 + 2 -4.01792E-03 -8.94259E-03 + 3 1.87908E-02 5.17077E-03 + 4 -5.12543E-02 2.52599E-02 + 5 1.49226E-02 -4.89988E-02 + 6 1.82458E-02 2.04167E-02 +6 0 ** L-Ala-D-Pro-reg + 1 -3.67336E+00 1.98471E+00 + 2 -6.26727E-01 -8.14864E-02 + 3 2.43704E-02 -1.02431E+00 + 4 3.16312E-01 1.87132E-01 + 5 2.66420E-01 1.43927E-01 + 6 -2.65977E-01 5.94169E-02 +6 0 ** L-Ala-D-Ala-reg + 1 -7.75462E-01 4.16758E-01 + 2 2.23510E-02 6.78839E-02 + 3 2.54868E-01 -8.31567E-02 + 4 -7.10523E-02 -1.74577E-01 + 5 3.33282E-02 3.98392E-02 + 6 1.56054E-04 -1.41661E-02 +6 0 ** L-Ala-Gly-reg + 1 -9.76097E-03 1.88109E-01 + 2 -1.36284E-01 9.92319E-02 + 3 3.47693E-01 -1.60254E-02 + 4 -8.42223E-02 -1.02985E-01 + 5 3.92826E-02 -5.47651E-02 + 6 -3.83473E-02 -1.30001E-02 +6 0 ** L-Ala-L-Ala-reg + 1 9.50994E-01 6.90587E-02 + 2 1.58320E-01 1.90589E-02 + 3 2.46886E-01 7.70903E-02 + 4 -1.29593E-01 -1.47222E-02 + 5 -8.62477E-03 -9.61802E-03 + 6 -1.25931E-02 -2.91656E-03 +6 0 ** L-Ala-L-Pro-reg + 1 2.58989E+00 3.26816E+00 + 2 6.06044E-01 -1.39461E-01 + 3 8.98937E-01 -4.87358E-01 + 4 3.52383E-01 -4.97235E-02 + 5 -1.10668E-01 -2.92203E-01 + 6 9.38381E-02 -2.66500E-01 +6 0 ** L-Pro-D-Pro-reg + 1 -3.40143E+00 -3.68917E+00 + 2 -1.79356E+00 1.27378E+00 + 3 1.52538E+00 1.51128E-01 + 4 -1.16399E-01 -9.80625E-01 + 5 -5.43709E-01 4.32254E-01 + 6 3.39955E-01 1.28204E-01 +6 0 ** L-Pro-D-Ala-reg + 1 -7.91570E-01 1.00745E+00 + 2 2.89816E-03 -1.42421E-01 + 3 2.00092E-01 -1.46860E-01 + 4 4.75906E-02 1.23842E-01 + 5 -2.88990E-02 -2.23460E-02 + 6 8.92327E-03 -2.80002E-02 +6 0 ** L-Pro-Gly-reg + 1 1.35119E-01 2.20125E-01 + 2 -8.73225E-02 2.41431E-01 + 3 2.39583E-01 -2.67706E-02 + 4 -3.16666E-03 -3.10330E-02 + 5 1.70093E-02 4.40414E-02 + 6 2.96664E-02 -3.12498E-02 +6 0 ** L-Pro-L-Ala-reg + 1 1.16715E+00 -4.62972E-01 + 2 1.24597E-02 -9.78932E-02 + 3 2.45124E-01 7.06736E-02 + 4 1.39492E-01 -8.17669E-02 + 5 1.79985E-02 -5.08437E-02 + 6 1.77828E-02 -5.16668E-03 +6 0 ** L-Pro-L-Pro-reg + 1 4.18257E+00 2.68786E+00 + 2 2.08368E+00 5.31464E-01 + 3 8.87399E-01 1.16362E+00 + 4 5.86771E-01 7.55998E-01 + 5 2.05355E-01 6.41354E-01 + 6 1.89130E-02 3.44351E-01 +6 0 ** Gly-D-Pro-pir + 1 -9.88019E-01 -1.24293E+00 + 2 1.06829E-03 1.15125E-02 + 3 1.51330E-02 -1.27370E-02 + 4 -5.26614E-02 -1.97750E-02 + 5 1.90733E-02 4.80206E-02 + 6 1.23388E-02 -2.84168E-02 +6 0 ** Gly-D-Ala-pir + 1 -1.19355E-01 3.21472E-01 + 2 -3.40228E-02 -1.22702E-02 + 3 -5.22500E-02 -4.87023E-02 + 4 -4.89546E-02 -9.95207E-02 + 5 -1.26543E-02 -3.90280E-03 + 6 8.00385E-03 -7.66649E-03 +6 0 ** Gly-Gly-pir + 1 -2.72873E-01 1.92514E-02 + 2 1.59482E-02 -1.54377E-03 + 3 5.12966E-02 5.44649E-04 + 4 -1.43233E-02 7.93858E-04 + 5 -7.68502E-03 2.96807E-04 + 6 4.13498E-03 -2.50017E-04 +6 0 ** Gly-L-Ala-pir + 1 -1.62300E-01 -3.00444E-01 + 2 -3.27052E-02 1.25090E-02 + 3 -5.16865E-02 4.65583E-02 + 4 -4.21919E-02 1.01036E-01 + 5 -1.25003E-02 1.63615E-03 + 6 8.47480E-03 7.49981E-03 +6 0 ** Gly-L-Pro-pir + 1 -9.84436E-01 1.24474E+00 + 2 -5.89634E-03 -9.85506E-03 + 3 1.96052E-02 4.36965E-03 + 4 -4.77928E-02 2.99507E-02 + 5 5.92052E-03 -4.98289E-02 + 6 2.29989E-02 1.65834E-02 +6 0 ** L-Ala-D-Pro-pir + 1 -3.75503E+00 1.67380E+00 + 2 -4.25199E-01 -1.88312E-01 + 3 2.04193E-01 -8.44985E-01 + 4 1.54369E-01 3.25624E-01 + 5 1.35303E-01 7.96724E-02 + 6 -2.05630E-01 -8.90834E-02 +6 0 ** L-Ala-D-Ala-pir + 1 -1.09092E+00 -2.51392E-01 + 2 9.04271E-02 1.42502E-01 + 3 -4.22013E-02 -3.69531E-02 + 4 8.48879E-02 -1.03202E-01 + 5 -2.11960E-02 1.97613E-03 + 6 2.39711E-02 -6.83329E-03 +6 0 ** L-Ala-Gly-pir + 1 -2.08211E-01 -7.62821E-01 + 2 -1.01123E-01 3.10682E-02 + 3 7.14650E-02 1.80649E-02 + 4 -8.01895E-04 -3.54351E-02 + 5 3.05095E-04 -1.70834E-02 + 6 -5.67702E-03 -2.50185E-04 +6 0 ** L-Ala-L-Ala-pir + 1 8.87244E-01 -6.38717E-01 + 2 1.42558E-01 -3.62356E-02 + 3 -4.35686E-02 6.24873E-02 + 4 -1.44298E-01 6.97149E-02 + 5 -2.79019E-02 2.25419E-02 + 6 -6.79818E-03 1.90833E-02 +6 0 ** L-Ala-L-Pro-pir + 1 2.69694E+00 3.15289E+00 + 2 6.21240E-01 -1.25854E-01 + 3 8.05212E-01 -5.51040E-01 + 4 3.58705E-01 -1.25213E-01 + 5 -1.26829E-01 -2.38332E-01 + 6 1.44938E-02 -2.65417E-01 +6 0 ** L-Pro-D-Pro-pir + 1 -3.36624E+00 -3.05377E+00 + 2 -1.25072E+00 1.08327E+00 + 3 1.13263E+00 -2.74805E-01 + 4 -3.43766E-01 -5.48177E-01 + 5 -1.29748E-01 4.77420E-01 + 6 2.21219E-01 -1.85239E-01 +6 0 ** L-Pro-D-Ala-pir + 1 -2.38982E+00 7.41152E-01 + 2 5.43079E-01 -6.49673E-01 + 3 -1.73766E-02 2.69034E-01 + 4 -4.40563E-02 -8.43637E-02 + 5 4.46222E-02 1.72590E-02 + 6 -1.90972E-02 6.25085E-03 +6 0 ** L-Pro-Gly-pir + 1 -6.26939E-01 -8.78194E-01 + 2 -6.42376E-02 2.04796E-01 + 3 1.14011E-01 -2.86647E-02 + 4 -5.64764E-02 -4.48897E-02 + 5 6.57227E-03 4.07107E-02 + 6 1.54402E-02 -1.70000E-02 +6 0 ** L-Pro-L-Ala-pir + 1 1.23984E+00 -2.13462E+00 + 2 -3.76464E-01 -7.10454E-01 + 3 -2.55890E-01 3.00065E-02 + 4 -3.83607E-02 7.23851E-02 + 5 3.77551E-02 2.35303E-02 + 6 1.40983E-02 -1.62500E-02 +6 0 ** L-Pro-L-Pro-pir + 1 3.81625E+00 2.40868E+00 + 2 1.73689E+00 1.25513E-01 + 3 7.67722E-01 6.96303E-01 + 4 5.64661E-01 2.80053E-01 + 5 3.44489E-01 2.10649E-01 + 6 2.07140E-01 1.29593E-02 diff --git a/bin/wham/wham_multparm-ham_rep-oldparm b/bin/wham/wham_multparm-ham_rep-oldparm index e2d91f5..b08f482 100755 Binary files a/bin/wham/wham_multparm-ham_rep-oldparm and b/bin/wham/wham_multparm-ham_rep-oldparm differ diff --git a/source/unres/src_MD/COMMON.TORSION b/source/unres/src_MD/COMMON.TORSION index 5f407ec..2ceb636 100644 --- a/source/unres/src_MD/COMMON.TORSION +++ b/source/unres/src_MD/COMMON.TORSION @@ -1,9 +1,9 @@ C Torsional constants of the rotation about virtual-bond dihedral angles double precision v1,v2,vlor1,vlor2,vlor3,v0 integer itortyp,ntortyp,nterm,nlor,nterm_old - common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor), - & v1(maxterm,-maxtor:maxtor,-maxtor:maxtor), - & v2(maxterm,-maxtor:maxtor,-maxtor:maxtor), + common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2), + & v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), + & v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2), & vlor1(maxlor,maxtor,maxtor), & vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor), & itortyp(-ntyp:ntyp),ntortyp, diff --git a/source/unres/src_MD/cinfo.f b/source/unres/src_MD/cinfo.f index 4ee1ccc..c5dc2ce 100644 --- a/source/unres/src_MD/cinfo.f +++ b/source/unres/src_MD/cinfo.f @@ -1,10 +1,10 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 2 5 331 +C 2 5 336 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 2.5 build 331' - write(iout,*)'compiled Thu Jul 5 02:24:59 2012' + write(iout,*)'Version 2.5 build 336' + write(iout,*)'compiled Thu Jul 5 08:53:57 2012' write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index 3917245..87555f9 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -5773,12 +5773,17 @@ c lprn=.true. etors_ii=0.0D0 itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) + if (iabs(itype(i)).eq.20) then + iblock=2 + else + iblock=1 + endif phii=phi(i) gloci=0.0D0 C Regular cosine and sine terms - do j=1,nterm(itori,itori1) - v1ij=v1(j,itori,itori1) - v2ij=v2(j,itori,itori1) + do j=1,nterm(itori,itori1,iblock) + v1ij=v1(j,itori,itori1,iblock) + v2ij=v2(j,itori,itori1,iblock) cosphi=dcos(j*phii) sinphi=dsin(j*phii) etors=etors+v1ij*cosphi+v2ij*sinphi @@ -5793,7 +5798,7 @@ C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1 C cosphi=dcos(0.5d0*phii) sinphi=dsin(0.5d0*phii) - do j=1,nlor(itori,itori1) + do j=1,nlor(itori,itori1,iblock) vl1ij=vlor1(j,itori,itori1) vl2ij=vlor2(j,itori,itori1) vl3ij=vlor3(j,itori,itori1) @@ -5806,13 +5811,14 @@ C gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom enddo C Subtract the constant term - etors=etors-v0(itori,itori1) + etors=etors-v0(itori,itori1,iblock) if (energy_dec) write (iout,'(a6,i5,0pf7.3)') - & 'etor',i,etors_ii-v0(itori,itori1) + & 'etor',i,etors_ii-v0(itori,itori1,iblock) if (lprn) & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)') & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1, - & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6) + & (v1(j,itori,itori1,iblock),j=1,6), + & (v2(j,itori,itori1,iblock),j=1,6) gloc(i-3,icg)=gloc(i-3,icg)+wtor*gloci c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) enddo diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F index 8117e2b..8880628 100644 --- a/source/unres/src_MD/initialize_p.F +++ b/source/unres/src_MD/initialize_p.F @@ -193,12 +193,14 @@ c call memmon_print_usage() dsc(ntyp1)=0.0D0 do i=1,maxtor itortyp(i)=0 + do iblock=1,2 do j=1,maxtor do k=1,maxterm - v1(k,j,i)=0.0D0 - v2(k,j,i)=0.0D0 + v1(k,j,i,iblock)=0.0D0 + v2(k,j,i,iblock)=0.0D0 enddo enddo + enddo enddo do i=1,maxres itype(i)=0 diff --git a/source/unres/src_MD/parmread.F b/source/unres/src_MD/parmread.F index 654c305..2e953a2 100644 --- a/source/unres/src_MD/parmread.F +++ b/source/unres/src_MD/parmread.F @@ -470,9 +470,9 @@ C do i=-ntyp,-1 itortyp(i)=-itortyp(-i) enddo -c write (iout,*) 'ntortyp',ntortyp + write (iout,*) 'ntortyp',ntortyp do i=0,ntortyp-1 - do j=-ntortyp,ntortyp + do j=-ntortyp+1,ntortyp-1 read (itorp,*,end=113,err=113) nterm(i,j,iblock), & nlor(i,j,iblock) nterm(-i,-j,iblock)=nterm(i,j,iblock) @@ -484,8 +484,9 @@ c write (iout,*) 'ntortyp',ntortyp & v2(k,i,j,iblock) v1(k,-i,-j,iblock)=v1(k,i,j,iblock) v2(k,-i,-j,iblock)=-v2(k,i,j,iblock) - v0ij=v0ij+si*v1(k,i,j) + v0ij=v0ij+si*v1(k,i,j,iblock) si=-si + write(iout,*) i,j,k,iblock,nterm(i,j,iblock),v1(k,-i,-j,iblock) enddo do k=1,nlor(i,j,iblock) read (itorp,*,end=113,err=113) kk,vlor1(k,i,j), @@ -504,11 +505,12 @@ c write (iout,*) 'ntortyp',ntortyp do j=1,ntortyp write (iout,*) 'ityp',i,' jtyp',j write (iout,*) 'Fourier constants' - do k=1,nterm(i,j) - write (iout,'(2(1pe15.5))') v1(k,i,j),v2(k,i,j) + do k=1,nterm(i,j,iblock) + write (iout,'(2(1pe15.5))') v1(k,i,j,iblock), + & v2(k,i,j,iblock) enddo write (iout,*) 'Lorenz constants' - do k=1,nlor(i,j) + do k=1,nlor(i,j,iblock) write (iout,'(3(1pe15.5))') & vlor1(k,i,j),vlor2(k,i,j),vlor3(k,i,j) enddo diff --git a/source/wham/src/cinfo.f b/source/wham/src/cinfo.f index 421ebdb..c7ff9f1 100644 --- a/source/wham/src/cinfo.f +++ b/source/wham/src/cinfo.f @@ -1,10 +1,10 @@ C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C -C 0 0 572 +C 0 0 573 subroutine cinfo include 'COMMON.IOUNITS' write(iout,*)'++++ Compile info ++++' - write(iout,*)'Version 0.0 build 572' - write(iout,*)'compiled Thu Jul 5 03:36:27 2012' + write(iout,*)'Version 0.0 build 573' + write(iout,*)'compiled Fri Jul 6 01:58:30 2012' write(iout,*)'compiled by aks255@matrix.chem.cornell.edu' write(iout,*)'OS name: Linux ' write(iout,*)'OS release: 2.6.34.9-69.fc13.x86_64 ' diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F index c431153..db671ff 100644 --- a/source/wham/src/enecalc1.F +++ b/source/wham/src/enecalc1.F @@ -195,6 +195,7 @@ c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev) & iii+1,indstart(me1)+iii," T", & 1.0d0/(1.987D-3*beta_h(ib,ipar)) errmsg_count=errmsg_count+1 + call enerprint(energia(0),fT) if (errmsg_count.gt.maxerrmsg_count) & write (iout,*) "Too many warning messages" if (einicheck.gt.1) then