2 !-----------------------------------------------------------------------------
4 !-----------------------------------------------------------------------------
5 ! Max. number of energy intervals
6 integer,parameter :: max_ene=49 !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, &
68 wbond_nucl,wang_nucl,wcorr_nucl,wcorr3_nucl,welpp,wtor_nucl,&
69 wtor_d_nucl,welsb,wsbloc,wvdwsb,welpsb,wvdwpp_nucl,wvdwpsb,wcatprot,&
70 wcatcat,wscbase,wpepbase,wscpho,wpeppho
72 real(kind=8) :: scalscp
74 real(kind=8),dimension(:),allocatable :: weights !(n_ene)
75 real(kind=8) :: temp0,scal14,cutoff_corr,delt_corr,r0_corr
76 integer :: ipot,ipot_nucl
78 character(len=3),dimension(5) :: potname = &
79 (/'LJ ','LJK','BP ','GB ','GBV'/)
80 !-----------------------------------------------------------------------------
81 ! wlong,welec,wtor,wang,wscloc are the weight of the energy terms
82 ! corresponding to side-chain, electrostatic, torsional, valence-angle,
83 ! and local side-chain terms.
85 ! IPOT determines which SC...SC interaction potential will be used:
86 ! 1 - LJ: 2n-n Lennard-Jones
87 ! 2 - LJK: 2n-n Kihara type (shifted Lennard-Jones)
88 ! 3 - BP; Berne-Pechukas (angular dependence)
89 ! 4 - GB; Gay-Berne (angular dependence)
90 ! 5 - GBV; Gay-Berne-Vorobjev; angularly-dependent Kihara potential
91 !-----------------------------------------------------------------------------
94 real(kind=8),dimension(:,:),allocatable :: aa_aq,bb_aq,augm,aa_lip,bb_lip !(ntyp,ntyp)
95 real(kind=8),dimension(:),allocatable :: sc_aa_tube_par,sc_bb_tube_par,&
96 acavtub,bcavtub,ccavtub,dcavtub,tubetranene
97 real(kind=8),dimension(:,:),allocatable :: aa_nucl,bb_nucl
98 real(kind=8) :: acavtubpep,bcavtubpep,ccavtubpep,dcavtubpep, &
99 tubetranenepep,pep_aa_tube,pep_bb_tube,tubeR0
100 real(kind=8),dimension(3) :: tubecenter
101 real(kind=8),dimension(:,:),allocatable :: aad,bad !(ntyp,2)
102 real(kind=8),dimension(2,2) :: app,bpp,ael6,ael3
103 real(kind=8),dimension(:),allocatable :: aad_nucl,bad_nucl !(ntyp,2)
104 real(kind=8),dimension(2,2) :: app_nucl,bpp_nucl
105 real(kind=8),dimension(:,:),allocatable :: ael6_nucl,&
106 ael3_nucl,ael32_nucl,ael63_nucl
107 integer :: expon,expon2, nnt,nct,itypro
108 integer,dimension(5) :: nnt_molec,nct_molec
109 integer,dimension(:,:),allocatable :: istart,iend !(maxres,maxint_gr)
110 integer,dimension(:),allocatable :: nint_gr,itel,&
111 ielstart,ielend,ielstart_vdw,ielend_vdw,nscp_gr !(maxres)
112 integer,dimension(:,:),allocatable :: istart_nucl,iend_nucl !(maxres,maxint_gr)
113 integer,dimension(:),allocatable :: nint_gr_nucl,itel_nucl,&
114 ielstart_nucl,ielend_nucl,ielstart_vdw_nucl,ielend_vdw_nucl,nscp_gr_nucl !(maxres)
115 integer,dimension(:,:),allocatable :: iscpstart_nucl,iscpend_nucl !(maxres,maxint_gr)
117 integer,dimension(:),allocatable :: istype,molnum
118 integer,dimension(:,:),allocatable :: itype ! now itype has more molecule types
119 integer,dimension(:,:),allocatable :: iscpstart,iscpend !(maxres,maxint_gr)
120 integer :: iatsc_s,iatsc_e,iatel_s,iatel_e,iatel_s_vdw,&
121 iatel_e_vdw,iatscp_s,iatscp_e,ispp,iscp
122 integer :: iatsc_s_nucl,iatsc_e_nucl,iatel_s_nucl,iatel_e_nucl,&
123 iatel_s_vdw_nucl,iatel_e_vdw_nucl,iatscp_s_nucl,iatscp_e_nucl,&
126 ! 12/1/95 Array EPS included in the COMMON block.
128 real(kind=8),dimension(:,:),allocatable :: sigma !(0:ntyp1,0:ntyp1)
129 real(kind=8),dimension(:,:),allocatable :: eps,epslip,sigmaii,&
130 rs0,chi,r0,r0e !(ntyp,ntyp) r0e !!! nie używane
131 real(kind=8),dimension(:),allocatable :: chip,alp,sigma0,&
133 real(kind=8),dimension(2,2) :: rpp,epp,elpp6,elpp3
134 real(kind=8),dimension(:,:),allocatable :: sigma_nucl !(0:ntyp1,0:ntyp1)
135 real(kind=8),dimension(:,:),allocatable :: eps_nucl,sigmaii_nucl,&
136 chi_nucl,r0_nucl, chip_nucl !(ntyp,ntyp) r0e !!! nie używane
137 real(kind=8),dimension(:),allocatable :: alp_nucl,sigma0_nucl,&
138 sigii_nucl,rr0_nucl !(ntyp)
139 real(kind=8),dimension(2,2) :: rpp_nucl,epp_nucl
140 real(kind=8),dimension(:,:),allocatable ::elpp6_nucl,&
141 elpp3_nucl,elpp32_nucl,elpp63_nucl
142 real(kind=8):: r0pp,epspp,AEES,BEES
144 real(kind=8),dimension(:,:),allocatable :: r0d,eps_scp,rscp !(ntyp,2) r0d !!! nie używane
145 real(kind=8),dimension(:),allocatable :: eps_scp_nucl,rscp_nucl!(ntyp,2) r0d !!! nie używane
147 ! 12/5/03 modified 09/18/03 Bond stretching parameters.
149 real(kind=8) :: vbldp0,akp,distchainmax,vbldpDUM
150 real(kind=8),dimension(:,:),allocatable :: vbldsc0,aksc,abond0 !(maxbondterm,ntyp)
151 real(kind=8) :: vbldp0_nucl,akp_nucl
152 real(kind=8),dimension(:,:),allocatable :: vbldsc0_nucl,&
153 aksc_nucl,abond0_nucl !(maxbondterm,ntyp)
155 integer,dimension(:),allocatable :: nbondterm !(ntyp)
156 integer,dimension(:),allocatable :: nbondterm_nucl !(ntyp)
158 !-----------------------------------------------------------------------------
160 ! Parameters of ab initio-derived potential of virtual-bond-angle bending
161 ! common /theta_abinitio/
162 integer :: nthetyp,ntheterm,ntheterm2,ntheterm3,nsingle,&
164 integer,dimension(:),allocatable :: ithetyp !(-ntyp1:ntyp1)
165 integer,dimension(:,:),allocatable :: nstate !(-ntyp1:ntyp1)
166 real(kind=8),dimension(:,:,:,:),allocatable :: aa0thet
167 !(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
168 real(kind=8),dimension(:,:,:,:,:),allocatable :: aathet
169 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: bbthet,&
171 !(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
172 real(kind=8),dimension(:,:,:,:,:,:,:),allocatable :: ffthet,ggthet
174 !-----------nucleic acid parameters--------------------------
175 integer :: nthetyp_nucl,ntheterm_nucl,ntheterm2_nucl,&
176 ntheterm3_nucl,nsingle_nucl,&
177 ndouble_nucl,nntheterm_nucl
178 integer,dimension(:),allocatable :: ithetyp_nucl !(-ntyp1:ntyp1)
179 real(kind=8),dimension(:,:,:),allocatable :: aa0thet_nucl
180 !(-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
181 real(kind=8),dimension(:,:,:,:),allocatable :: aathet_nucl
182 real(kind=8),dimension(:,:,:,:,:),allocatable :: bbthet_nucl,&
183 ccthet_nucl,ddthet_nucl,eethet_nucl
184 !(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
185 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: ffthet_nucl,ggthet_nucl
187 !(maxdouble,maxdouble,maxtheterm3,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2)
188 ! Parameters of the virtual-bond-angle probability distribution
190 real(kind=8),dimension(:),allocatable :: a0thet,theta0,&
191 sig0,sigc0 !(-ntyp:ntyp)
192 real(kind=8),dimension(:,:,:,:),allocatable :: athet,bthet !(2,-ntyp:ntyp,-1:1,-1:1)
193 real(kind=8),dimension(:,:),allocatable :: polthet !(0:3,-ntyp:ntyp)
194 real(kind=8),dimension(:,:),allocatable :: gthet !(3,-ntyp:ntyp)
195 ! Parameters of the side-chain probability distribution
197 real(kind=8),dimension(:),allocatable :: dsc,dsc_inv,dsc0 !(ntyp1)
198 real(kind=8),dimension(:,:),allocatable :: bsc !(maxlob,ntyp)
199 real(kind=8),dimension(:,:,:),allocatable :: censc !(3,maxlob,-ntyp:ntyp)
200 real(kind=8),dimension(:,:,:,:),allocatable :: gaussc !(3,3,maxlob,-ntyp:ntyp)
201 integer,dimension(:),allocatable :: nlob !(ntyp1)
202 ! Virtual-bond lenghts
204 real(kind=8) :: vbl,vblinv,vblinv2,vbl_cis,vbl0
206 integer :: loc_start,loc_end,ithet_start,ithet_end,iphi_start,&
207 iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,&
208 ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,&
209 iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,&
210 iint_end,iphi1_start,iphi1_end,itau_start,itau_end,&
211 ilip_start,ilip_end,itube_start,itube_end
212 integer :: ibond_nucl_start,ibond_nucl_end,iphi_nucl_start,&
213 iphi_nucl_end,iphid_nucl_start,iphid_nucl_end,&
214 ibondp_nucl_start,ibondp_nucl_end,ithet_nucl_start,ithet_nucl_end,&
215 loc_start_nucl,loc_end_nucl
216 integer,dimension(:),allocatable :: ibond_displ,ibond_count,&
217 ithet_displ,ithet_count,iphi_displ,iphi_count,iphi1_displ,&
218 iphi1_count,ivec_displ,ivec_count,iset_displ,iset_count,&
219 iint_count,iint_displ !(0:max_fg_procs-1)
220 !-----------------------------------------------------------------------------
223 real(kind=8),dimension(:,:),allocatable :: gcart,gxcart !(3,0:MAXRES)
224 real(kind=8),dimension(:,:),allocatable :: gradcag,gradxag !(3,MAXRES) !!! nie używane
225 ! common /back_constr/
226 integer :: nfrag_back
227 real(kind=8) :: uconst_back
228 real(kind=8),dimension(:),allocatable :: utheta,ugamma,uscdiff !(maxfrag_back)
229 real(kind=8),dimension(:,:,:),allocatable :: wfrag_back !(3,maxfrag_back,maxprocs/20)
230 integer,dimension(:,:,:),allocatable :: ifrag_back !(3,maxfrag_back,maxprocs/20)
231 ! common /qmeas/ in module geometry
232 !-----------------------------------------------------------------------------
235 real(kind=8) :: ss_depth,ebr,d0cm,akcm,akth,akct,v1ss,v2ss,v3ss
236 integer :: ns,nss,nfree
237 integer,dimension(:),allocatable :: iss !(maxss)
239 real(kind=8),dimension(:),allocatable :: dhpb,forcon,dhpb1,fordepth !(maxdim) !el dhpb1 !!! nie używane
241 integer,dimension(:),allocatable :: ihpb,jhpb,ibecarb !(maxdim) !el ibecarb !!! nie używane
242 ! common /restraints/
243 real(kind=8) :: weidis
244 ! common /links_split/
245 integer :: link_start,link_end
246 ! common /dyn_ssbond/
247 real(kind=8) :: Ht,atriss,btriss,ctriss,dtriss
248 integer,dimension(:),allocatable :: idssb,jdssb !(maxdim)
250 logical,dimension(:),allocatable :: dyn_ss_mask !(maxres)
251 !-----------------------------------------------------------------------------
253 ! Parameters of the SCCOR term
255 real(kind=8),dimension(:,:,:,:),allocatable :: v1sccor,v2sccor !(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp)
256 real(kind=8),dimension(:,:,:),allocatable :: v0sccor !(maxterm_sccor,-ntyp:ntyp,-ntyp:ntyp)
258 integer,dimension(:),allocatable :: isccortyp !(-ntyp:ntyp)
259 integer,dimension(:,:),allocatable :: nterm_sccor,nlor_sccor !(-ntyp:ntyp,-ntyp:ntyp)
260 real(kind=8),dimension(:,:,:),allocatable :: vlor1sccor,&
261 vlor2sccor,vlor3sccor !(maxterm_sccor,20,20)
262 real(kind=8),dimension(:,:,:),allocatable :: gloc_sc !(3,0:maxres2,10)
263 real(kind=8),dimension(:,:,:,:),allocatable :: dtauangle !(3,3,3,maxres2)
264 !-----------------------------------------------------------------------------
266 ! Parameters of the SC rotamers (local) term
268 real(kind=8),dimension(:,:),allocatable :: sc_parmin !(maxsccoef,ntyp)
269 real(kind=8),dimension(:,:),allocatable :: sc_parmin_nucl !(maxsccoef,ntyp)
271 !-----------------------------------------------------------------------------
274 integer :: ndih_constr,ndih_nconstr,ntheta_constr
275 integer,dimension(:),allocatable :: idih_constr,idih_nconstr,itheta_constr !(maxdih_constr)
276 integer :: idihconstr_start,idihconstr_end, &
277 ithetaconstr_start,ithetaconstr_end
278 ! real(kind=8) :: ftors
279 real(kind=8),dimension(:),allocatable :: drange,theta_constr0,theta_drange !(maxdih_constr)
280 real(kind=8),dimension(:),allocatable :: phi0,ftors !(maxdih_constr)
281 real(kind=8),dimension(:),allocatable :: for_thet_constr !(maxdih_constr)
283 !-----------------------------------------------------------------------------
285 ! Torsional constants of the rotation about virtual-bond dihedral angles
287 real(kind=8),dimension(:,:,:),allocatable :: v0 !(-maxtor:maxtor,-maxtor:maxtor,2)
289 real(kind=8),dimension(:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
291 real(kind=8),dimension(:,:,:,:),allocatable :: v1,v2 !(maxterm,-maxtor:maxtor,-maxtor:maxtor,2)
293 real(kind=8),dimension(:,:,:),allocatable :: vlor1 !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
294 real(kind=8),dimension(:,:,:),allocatable :: vlor2,vlor3 !(maxlor,maxtor,maxtor)
295 integer,dimension(:),allocatable :: itortyp !(-ntyp1:ntyp1)
296 integer,dimension(:,:,:),allocatable :: nterm,nlor !(-maxtor:maxtor,-maxtor:maxtor,2)
297 integer :: ntortyp,nterm_old
298 !------torsion nucleic
299 real(kind=8),dimension(:,:),allocatable :: v0_nucl !(-maxtor:maxtor,-maxtor:maxtor,2)
300 real(kind=8),dimension(:,:,:),allocatable :: v1_nucl,v2_nucl !(maxterm,-maxtor:maxtor,-maxtor:maxtor)
301 real(kind=8),dimension(:,:,:),allocatable :: vlor1_nucl !(maxlor,-maxtor:maxtor,-maxtor:maxtor)
302 real(kind=8),dimension(:,:,:),allocatable :: vlor2_nucl,vlor3_nucl !(maxlor,maxtor,maxtor)
303 integer,dimension(:),allocatable :: itortyp_nucl !(-ntyp1:ntyp1)
304 integer,dimension(:,:),allocatable :: nterm_nucl,nlor_nucl !(-maxtor:maxtor,-maxtor:maxtor,2)
305 integer :: ntortyp_nucl,nterm_old_nucl
307 ! 6/23/01 - constants for double torsionals
309 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v1c,v1s
310 !(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
311 real(kind=8),dimension(:,:,:,:,:,:),allocatable :: v2c,v2s
312 !(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
313 integer,dimension(:,:,:,:),allocatable :: ntermd_1,ntermd_2
314 !(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
315 ! 9/18/99 - added Fourier coeffficients of the expansion of local energy
318 real(kind=8),dimension(:,:),allocatable :: b1,b2,&
319 b1tilde !(2,-maxtor:maxtor),
320 real(kind=8),dimension(:,:,:),allocatable :: cc,dd,ee,&
321 ctilde,dtilde !(2,2,-maxtor:maxtor)
323 ! common/fourier/ z wham
324 real(kind=8),dimension(:,:),allocatable :: b !(13,0:maxtor)
325 !---------------MOMO---------------------------------------------------
326 integer,dimension(:),allocatable :: icharge
327 real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
328 sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
330 real(kind=8),dimension(:,:,:),allocatable :: alphasur,alphiso,&
332 real(kind=8),dimension(:,:,:,:),allocatable :: dhead
333 !-----------------------------------------------------------------------------
335 ! Varibles for cutoff on electorstatic
336 real(kind=8) sss_ele_cut,sss_ele_grad
337 integer xshift,yshift,zshift
338 !2 Jul 2017 lipidc parameters -----------------------------------------------------
339 real(kind=8),dimension(:), allocatable :: liptranene
340 real(kind=8) :: pepliptran
342 ! 4 Jul 2017 parameters for shieliding
343 real(kind=8),dimension(:), allocatable :: long_r_sidechain, &
345 real(kind=8) :: VSolvSphere,VSolvSphere_div,buff_shield
347 real(kind=8) :: distafminit,forceAFMconst,velAFMconst
348 integer :: afmend,afmbeg
349 real(kind=8),dimension(:,:), allocatable :: catprm
351 real(kind=8),dimension(:,:), allocatable :: eps_scbase, &
353 sigmap1_scbase,sigmap2_scbase, &
354 dhead_scbasei, dhead_scbasej, epshead_scbase,&
355 sig0head_scbase, rborn_scbasei,rborn_scbasej,alphapol_scbase,epsintab_scbase,&
357 real(kind=8),dimension(:,:,:), allocatable :: alphasur_scbase, &
358 wdipdip_scbase,wqdip_scbase,chi_scbase,chipp_scbase,chis_scbase
360 real(kind=8),dimension(:), allocatable :: eps_pepbase, &
362 sigmap1_pepbase,sigmap2_pepbase,&
363 aa_pepbase,bb_pepbase
365 real(kind=8),dimension(:,:), allocatable :: alphasur_pepbase, &
366 wdipdip_pepbase,chi_pepbase,chipp_pepbase,chis_pepbase
368 real(kind=8),dimension(:), allocatable :: eps_scpho, &
370 sigmap1_scpho,sigmap2_scpho,&
371 aa_scpho,bb_scpho,wqq_scpho,epsintab_scpho,alphapol_scpho,&
372 rborn_scphoi,rborn_scphoj,dhead_scphoi,alphi_scpho
374 real(kind=8),dimension(:,:), allocatable :: alphasur_scpho, &
375 chi_scpho,chipp_scpho,chis_scpho, &
377 real(kind=8) ,dimension(4) :: alphasur_peppho
378 real(kind=8) ,dimension(2) :: wqdip_peppho
379 real(kind=8) :: eps_peppho,sigma_peppho,sigmap1_peppho,sigmap2_peppho, &
381 end module energy_data