2 !-----------------------------------------------------------------------------
4 !-----------------------------------------------------------------------------
5 ! Max. number of energy intervals
6 integer,parameter :: max_ene=21 !10
7 !-----------------------------------------------------------------------------
8 ! Maximum number of terms in SC bond-stretching potential
9 integer,parameter :: maxbondterm=3
10 !-----------------------------------------------------------------------------
11 ! Max. number of derivatives of virtual-bond and side-chain vectors in theta
14 !-----------------------------------------------------------------------------
15 ! Max. number of contacts per residue
17 !-----------------------------------------------------------------------------
18 ! Max. number of SC contacts
20 !-----------------------------------------------------------------------------
23 integer :: ncont,ncont_ref
24 integer,dimension(:,:),allocatable :: icont,icont_ref !(2,maxcont)
26 ! integer,dimension(:),allocatable :: nsccont_frag_ref !(mmaxfrag) !wham
27 ! integer,dimension(:,:,:),allocatable :: isccont_frag_ref !(2,maxcont,mmaxfrag) !wham
29 ! 12/13/2008 (again Poland-Jaruzel war anniversary)
30 ! RE: Parallelization of 4th and higher order loc-el correlations
31 ! common /contdistrib/
32 integer,dimension(:),allocatable :: iat_sent !(maxres)
33 ! iat_sent - zainicjowane w initialize_p.F;
34 integer,dimension(:,:,:),allocatable :: iint_sent,iint_sent_local !(4,maxres,maxres)
35 integer,dimension(:,:),allocatable :: iturn3_sent,iturn4_sent,&
36 iturn3_sent_local,iturn4_sent_local !(4,maxres),
37 integer,dimension(:),allocatable :: itask_cont_from,itask_cont_to !(0:max_fg_procs-1),
38 integer :: nat_sent,ntask_cont_from,ntask_cont_to
39 !-----------------------------------------------------------------------------
42 real(kind=8),dimension(:,:),allocatable :: dcdv,dxdv !(6,maxdim)
43 real(kind=8),dimension(:,:),allocatable :: dxds !(6,maxres)
44 real(kind=8),dimension(:,:,:),allocatable :: gradx,gradc !(3,maxres,2)
45 real(kind=8),dimension(:,:),allocatable :: gvdwx !(3,maxres)
46 real(kind=8),dimension(:,:),allocatable :: gloc,gloc_x !(maxvar,2) ,gloc_x !!! nie używane
47 real(kind=8),dimension(:,:,:),allocatable :: dtheta !(3,2,maxres)
48 real(kind=8),dimension(:,:,:),allocatable :: dphi,dalpha,domega !(3,3,maxres)
51 ! common /derivat/ wham
54 integer :: igrad_start,igrad_end
55 integer,dimension(:),allocatable :: jgrad_start,jgrad_end !(maxres)
56 !-----------------------------------------------------------------------------
57 ! The following COMMON block selects the type of the force field used in
58 ! calculations and defines weights of various energy terms.
60 !-----------------------------------------------------------------------------
64 integer :: rescale_mode
65 real(kind=8) :: wsc,wscp,welec,wbond,wstrain,wtor,wtor_d,wang,&
66 wscloc,wcorr,wcorr4,wcorr5,wcorr6,wsccor,wel_loc,wturn3,wturn4,&
67 wturn6,wvdwpp,wliptran,wshield,lipscale,wtube
69 real(kind=8) :: scalscp
71 real(kind=8),dimension(:),allocatable :: weights !(n_ene)
72 real(kind=8) :: temp0,scal14,cutoff_corr,delt_corr,r0_corr
75 character(len=3),dimension(5) :: potname = &
76 (/'LJ ','LJK','BP ','GB ','GBV'/)
77 !-----------------------------------------------------------------------------
78 ! wlong,welec,wtor,wang,wscloc are the weight of the energy terms
79 ! corresponding to side-chain, electrostatic, torsional, valence-angle,
80 ! and local side-chain terms.
82 ! IPOT determines which SC...SC interaction potential will be used:
83 ! 1 - LJ: 2n-n Lennard-Jones
84 ! 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
85 ! 3 - BP; Berne-Pechukas (angular dependence)
86 ! 4 - GB; Gay-Berne (angular dependence)
87 ! 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
88 !-----------------------------------------------------------------------------
91 real(kind=8),dimension(:,:),allocatable :: aa_aq,bb_aq,augm,aa_lip,bb_lip !(ntyp,ntyp)
92 real(kind=8),dimension(:),allocatable :: sc_aa_tube_par,sc_bb_tube_par,&
93 acavtub,bcavtub,ccavtub,dcavtub,tubetranene
94 real(kind=8) :: acavtubpep,bcavtubpep,ccavtubpep,dcavtubpep, &
95 tubetranenepep,pep_aa_tube,pep_bb_tube,tubeR0
96 real(kind=8),dimension(3) :: tubecenter
97 real(kind=8),dimension(:,:),allocatable :: aad,bad !(ntyp,2)
98 real(kind=8),dimension(2,2) :: app,bpp,ael6,ael3
99 integer :: expon,expon2, nnt,nct,itypro
100 integer,dimension(:,:),allocatable :: istart,iend !(maxres,maxint_gr)
101 integer,dimension(:),allocatable :: nint_gr,itel,&
102 ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr !(maxres)
103 integer,dimension(:,:),allocatable :: itype ! now itype has more molecule types
104 integer,dimension(:,:),allocatable :: iscpstart,iscpend !(maxres,maxint_gr)
105 integer :: iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,&
106 iatel_e_vdw,iatscp_s,iatscp_e,ispp,iscp
107 ! 12/1/95 Array EPS included in the COMMON block.
109 real(kind=8),dimension(:,:),allocatable :: sigma !(0:ntyp1,0:ntyp1)
110 real(kind=8),dimension(:,:),allocatable :: eps,epslip,sigmaii,&
111 rs0,chi,r0,r0e !(ntyp,ntyp) r0e !!! nie używane
112 real(kind=8),dimension(:),allocatable :: chip,alp,sigma0,&
114 real(kind=8),dimension(2,2) :: rpp,epp,elpp6,elpp3
115 real(kind=8),dimension(:,:),allocatable :: r0d,eps_scp,rscp !(ntyp,2) r0d !!! nie używane
116 ! 12/5/03 modified 09/18/03 Bond stretching parameters.
118 real(kind=8) :: vbldp0,akp,distchainmax,vbldpDUM
119 real(kind=8),dimension(:,:),allocatable :: vbldsc0,aksc,abond0 !(maxbondterm,ntyp)
120 integer,dimension(:),allocatable :: nbondterm !(ntyp)
121 !-----------------------------------------------------------------------------
123 ! Parameters of ab initio-derived potential of virtual-bond-angle bending
124 ! common /theta_abinitio/
125 integer :: nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,&
127 integer,dimension(:),allocatable :: ithetyp !(-ntyp1:ntyp1)
128 real(kind=8),dimension(:,:,:,:),allocatable :: aa0thet
129 !(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
130 real(kind=8),dimension(:,:,:,:,:),allocatable :: aathet
131 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: bbthet,&
133 !(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
134 real(kind=8),dimension(:,:,:,:,:,:,:),allocatable :: ffthet,ggthet
135 !(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
136 ! Parameters of the virtual-bond-angle probability distribution
138 real(kind=8),dimension(:),allocatable :: a0thet,theta0,&
139 sig0,sigc0 !(-ntyp:ntyp)
140 real(kind=8),dimension(:,:,:,:),allocatable :: athet,bthet !(2,-ntyp:ntyp,-1:1,-1:1)
141 real(kind=8),dimension(:,:),allocatable :: polthet !(0:3,-ntyp:ntyp)
142 real(kind=8),dimension(:,:),allocatable :: gthet !(3,-ntyp:ntyp)
143 ! Parameters of the side-chain probability distribution
145 real(kind=8),dimension(:),allocatable :: dsc,dsc_inv,dsc0 !(ntyp1)
146 real(kind=8),dimension(:,:),allocatable :: bsc !(maxlob,ntyp)
147 real(kind=8),dimension(:,:,:),allocatable :: censc !(3,maxlob,-ntyp:ntyp)
148 real(kind=8),dimension(:,:,:,:),allocatable :: gaussc !(3,3,maxlob,-ntyp:ntyp)
149 integer,dimension(:),allocatable :: nlob !(ntyp1)
150 ! Virtual-bond lenghts
152 real(kind=8) :: vbl,vblinv,vblinv2,vbl_cis,vbl0
154 integer :: loc_start,loc_end,ithet_start,ithet_end,iphi_start,&
155 iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,&
156 ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,&
157 iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,&
158 iint_end,iphi1_start,iphi1_end,itau_start,itau_end,&
159 ilip_start,ilip_end,itube_start,itube_end
160 integer,dimension(:),allocatable :: ibond_displ,ibond_count,&
161 ithet_displ,ithet_count,iphi_displ,iphi_count,iphi1_displ,&
162 iphi1_count,ivec_displ,ivec_count,iset_displ,iset_count,&
163 iint_count,iint_displ !(0:max_fg_procs-1)
164 !-----------------------------------------------------------------------------
167 real(kind=8),dimension(:,:),allocatable :: gcart,gxcart !(3,0:MAXRES)
168 real(kind=8),dimension(:,:),allocatable :: gradcag,gradxag !(3,MAXRES) !!! nie używane
169 ! common /back_constr/
170 integer :: nfrag_back
171 real(kind=8) :: uconst_back
172 real(kind=8),dimension(:),allocatable :: utheta,ugamma,uscdiff !(maxfrag_back)
173 real(kind=8),dimension(:,:,:),allocatable :: wfrag_back !(3,maxfrag_back,maxprocs/20)
174 integer,dimension(:,:,:),allocatable :: ifrag_back !(3,maxfrag_back,maxprocs/20)
175 ! common /qmeas/ in module geometry
176 !-----------------------------------------------------------------------------
179 real(kind=8) :: ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss
180 integer :: ns,nss,nfree
181 integer,dimension(:),allocatable :: iss !(maxss)
183 real(kind=8),dimension(:),allocatable :: dhpb,forcon,dhpb1,fordepth !(maxdim) !el dhpb1 !!! nie używane
185 integer,dimension(:),allocatable :: ihpb,jhpb,ibecarb !(maxdim) !el ibecarb !!! nie używane
186 ! common /restraints/
187 real(kind=8) :: weidis
188 ! common /links_split/
189 integer :: link_start,link_end
190 ! common /dyn_ssbond/
191 real(kind=8) :: Ht,atriss,btriss,ctriss,dtriss
192 integer,dimension(:),allocatable :: idssb,jdssb !(maxdim)
194 logical,dimension(:),allocatable :: dyn_ss_mask !(maxres)
195 !-----------------------------------------------------------------------------
197 ! Parameters of the SCCOR term
199 real(kind=8),dimension(:,:,:,:),allocatable :: v1sccor,v2sccor !(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp)
200 real(kind=8),dimension(:,:,:),allocatable :: v0sccor !(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp)
202 integer,dimension(:),allocatable :: isccortyp !(-ntyp:ntyp)
203 integer,dimension(:,:),allocatable :: nterm_sccor,nlor_sccor !(-ntyp:ntyp,-ntyp:ntyp)
204 real(kind=8),dimension(:,:,:),allocatable :: vlor1sccor,&
205 vlor2sccor,vlor3sccor !(maxterm_sccor,20,20)
206 real(kind=8),dimension(:,:,:),allocatable :: gloc_sc !(3,0:maxres2,10)
207 real(kind=8),dimension(:,:,:,:),allocatable :: dtauangle !(3,3,3,maxres2)
208 !-----------------------------------------------------------------------------
210 ! Parameters of the SC rotamers (local) term
212 real(kind=8),dimension(:,:),allocatable :: sc_parmin !(maxsccoef,ntyp)
213 !-----------------------------------------------------------------------------
216 integer :: ndih_constr,ndih_nconstr,ntheta_constr
217 integer,dimension(:),allocatable :: idih_constr,idih_nconstr,itheta_constr !(maxdih_constr)
218 integer :: idihconstr_start,idihconstr_end, &
219 ithetaconstr_start,ithetaconstr_end
220 real(kind=8) :: ftors
221 real(kind=8),dimension(:),allocatable :: drange,theta_constr0,theta_drange !(maxdih_constr)
222 real(kind=8),dimension(:),allocatable :: phi0 !(maxdih_constr)
223 real(kind=8),dimension(:),allocatable :: for_thet_constr !(maxdih_constr)
225 !-----------------------------------------------------------------------------
227 ! Torsional constants of the rotation about virtual-bond dihedral angles
229 real(kind=8),dimension(:,:,:),allocatable :: v0 !(-maxtor:maxtor,-maxtor:maxtor,2)
231 real(kind=8),dimension(:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
233 real(kind=8),dimension(:,:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
235 real(kind=8),dimension(:,:,:),allocatable :: vlor1 !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
236 real(kind=8),dimension(:,:,:),allocatable :: vlor2,vlor3 !(maxlor,maxtor,maxtor)
237 integer,dimension(:),allocatable :: itortyp !(-ntyp1:ntyp1)
238 integer,dimension(:,:,:),allocatable :: nterm,nlor !(-maxtor:maxtor,-maxtor:maxtor,2)
239 integer :: ntortyp,nterm_old
240 ! 6/23/01 - constants for double torsionals
242 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v1c,v1s
243 !(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
244 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v2c,v2s
245 !(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
246 integer,dimension(:,:,:,:),allocatable :: ntermd_1,ntermd_2
247 !(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
248 ! 9/18/99 - added Fourier coeffficients of the expansion of local energy
251 real(kind=8),dimension(:,:),allocatable :: b1,b2,&
252 b1tilde !(2,-maxtor:maxtor),
253 real(kind=8),dimension(:,:,:),allocatable :: cc,dd,ee,&
254 ctilde,dtilde !(2,2,-maxtor:maxtor)
256 ! common/fourier/ z wham
257 real(kind=8),dimension(:,:),allocatable :: b !(13,0:maxtor)
258 !-----------------------------------------------------------------------------
260 ! Varibles for cutoff on electorstatic
261 real(kind=8) sss_ele_cut,sss_ele_grad
262 integer xshift,yshift,zshift
263 !2 Jul 2017 lipidc parameters -----------------------------------------------------
264 real(kind=8),dimension(:), allocatable :: liptranene
265 real(kind=8) :: pepliptran
267 ! 4 Jul 2017 parameters for shieliding
268 real(kind=8),dimension(:), allocatable :: long_r_sidechain, &
270 real(kind=8) :: VSolvSphere,VSolvSphere_div,buff_shield
272 real(kind=8) :: distafminit,forceAFMconst,velAFMconst
273 integer :: afmend,afmbeg
278 end module energy_data