| 1 | implicit none
|
|---|
| 2 | ! implicit integer*4 (i-n)
|
|---|
| 3 | ! implicit real*8 (a-h,o-z)
|
|---|
| 4 | character*255 version
|
|---|
| 5 |
|
|---|
| 6 | integer MAX_REPLICA, MAX_PROC, mxml, mxrs, mxat, mxbd, mxath
|
|---|
| 7 | integer mxvr, mxms, mxvw, mx14, mxvrh, mxtyat, mxhbdo
|
|---|
| 8 | integer mxhbac, mxtybl, mxtyba, mxtyto, mxrt, mxvrrt, mxrtsu
|
|---|
| 9 | integer nrsty
|
|---|
| 10 | integer MAXLOGLEVEL, LOGFILEUNIT
|
|---|
| 11 | double precision pi, pi2, pi4, crd, cdr, zero, one
|
|---|
| 12 | integer izero, ione
|
|---|
| 13 |
|
|---|
| 14 | parameter(MAX_PROC=2048)
|
|---|
| 15 | parameter (MAX_REPLICA = 2048) ! max. number of replicas
|
|---|
| 16 | parameter (mxml=10) ! max. number of molecules
|
|---|
| 17 | parameter(mxrs=100) ! max. total number of residues
|
|---|
| 18 | parameter(mxat=2600) ! max. total number of atoms
|
|---|
| 19 | parameter(mxbd=3) ! max. number of bonds to following atoms
|
|---|
| 20 | parameter(mxath=100) ! max. number of atoms in help-arrays
|
|---|
| 21 | parameter(mxvr=mxrs*8) ! max. number of local variables
|
|---|
| 22 | parameter(mxms=mxvr*3) ! max. total number of moving sets
|
|---|
| 23 | parameter(mxvw=mxat*4) ! max. number of vwd domains
|
|---|
| 24 | parameter(mx14=mxat*4) ! max. number of '1-4' partners
|
|---|
| 25 | parameter(mxvrh=mxath) ! max. number of variables in help
|
|---|
| 26 | parameter(mxtyat=18) ! max. # of energetic atom-types
|
|---|
| 27 | parameter(mxhbdo=4) ! max. types of Hydrogens as donors in HB
|
|---|
| 28 |
|
|---|
| 29 | parameter (mxhbac=6) ! max. types of atoms as acceptors in HB
|
|---|
| 30 | parameter(mxtybl=0) ! max. # of types of bond length potentials
|
|---|
| 31 | parameter(mxtyba=0) ! - " - b. angle pot.
|
|---|
| 32 | parameter(mxtyto=19) ! - " - torsional pot.
|
|---|
| 33 | parameter(mxrt=500) ! max. # of restraint types
|
|---|
| 34 | parameter(mxvrrt=mxrt*2) ! max. # of restraint variables
|
|---|
| 35 | parameter(mxrtsu=mxvr*6) ! max. # of pointers subsets -> restraints
|
|---|
| 36 | parameter(nrsty=35) ! max. # of residue types
|
|---|
| 37 |
|
|---|
| 38 | parameter (pi=3.141592653589793d0)
|
|---|
| 39 | parameter(pi2=2.d0*pi)
|
|---|
| 40 | parameter(pi4=4.d0*pi)
|
|---|
| 41 | parameter(crd=57.2957795130823d0)
|
|---|
| 42 | parameter(cdr=1.745329251994330d-2)
|
|---|
| 43 |
|
|---|
| 44 | parameter (izero=0)
|
|---|
| 45 | parameter(ione=1)
|
|---|
| 46 | parameter(zero=0.d0)
|
|---|
| 47 | parameter(one=1.d0)
|
|---|
| 48 | parameter (version= &
|
|---|
| 49 | & '$Id: INCL.H 335 2007-08-09 09:32:21Z meinke $')
|
|---|
| 50 |
|
|---|
| 51 | integer seed
|
|---|
| 52 | integer enysolct
|
|---|
| 53 | double precision boxsize
|
|---|
| 54 | common /counter/enysolct
|
|---|
| 55 | common /commonrandom/ seed
|
|---|
| 56 | common /bounds/ boxsize
|
|---|
| 57 |
|
|---|
| 58 | integer myrank, no, my_mpi_comm
|
|---|
| 59 | integer workPerProcessor(0:mxml, 0:MAX_PROC)
|
|---|
| 60 | common/paral/myrank,no,my_mpi_comm,workPerProcessor
|
|---|
| 61 | double precision beta
|
|---|
| 62 | common /bet/beta
|
|---|
| 63 | !== For solvent============================
|
|---|
| 64 | integer mxpoint, mxbox, mxinbox, mxtysol
|
|---|
| 65 | double precision rwater
|
|---|
| 66 | parameter (mxpoint=2000) !
|
|---|
| 67 | parameter(mxbox=80000) !
|
|---|
| 68 | parameter(mxinbox=80000) !
|
|---|
| 69 | parameter(mxtysol=9) !Max number of solvent types
|
|---|
| 70 | parameter (rwater=1.4) !The Wdv radius of the water molecule
|
|---|
| 71 |
|
|---|
| 72 | !== Solvent types
|
|---|
| 73 | integer itysol
|
|---|
| 74 | logical isolscl
|
|---|
| 75 | common /isolty/ itysol, isolscl
|
|---|
| 76 | double precision spoint, coef_sl, rad_vdw, surfres, rsstrg
|
|---|
| 77 | integer npnt
|
|---|
| 78 | common /tes/ spoint(mxpoint,3)
|
|---|
| 79 | common /pnt/ npnt
|
|---|
| 80 | common /sol/ coef_sl(mxtysol,mxtyat),rad_vdw(mxtysol,mxtyat)
|
|---|
| 81 | common/ressurf/surfres(mxrs)
|
|---|
| 82 | dimension rsstrg(mxrs)
|
|---|
| 83 | common /abgncor/rsstrg
|
|---|
| 84 |
|
|---|
| 85 | !---- The vdW radii of the atoms and solvation coefficients
|
|---|
| 86 | double precision rvdw, sigma
|
|---|
| 87 | common /solvent/ rvdw(mxat),sigma(mxat)
|
|---|
| 88 |
|
|---|
| 89 | ! vdvol - van der Waals volume of the molecule
|
|---|
| 90 | ! asa - Surface of molecule
|
|---|
| 91 | double precision vdvol, asa, asap, asah
|
|---|
| 92 | common /v_sol/ vdvol,asa,asap,asah
|
|---|
| 93 |
|
|---|
| 94 | ! gradan - analytical gradients of solv. energy against atomic coordinates
|
|---|
| 95 | double precision gradan
|
|---|
| 96 | common /deriv/ gradan(mxat,3)
|
|---|
| 97 |
|
|---|
| 98 |
|
|---|
| 99 | !-----For calculation of hydrogen bonds
|
|---|
| 100 | integer mxtyhb, ntyhb, ixtyhb, nutyhb, mmhb, nvr
|
|---|
| 101 | parameter(mxtyhb=100) ! Maximum number of hydrogen bond types
|
|---|
| 102 | common /h_bond/ ntyhb,ixtyhb(mxtyhb),nutyhb(mxtyhb), &
|
|---|
| 103 | & mmhb(mxml, mxml)
|
|---|
| 104 | !-----For molecule parameter
|
|---|
| 105 | common/mol_par/ nvr
|
|---|
| 106 |
|
|---|
| 107 | !-----Hydrophobic/polar radius of gyration
|
|---|
| 108 | double precision rgyh, rgyp
|
|---|
| 109 | common /rgy/ rgyh, rgyp
|
|---|
| 110 | !=======================================
|
|---|
| 111 |
|
|---|
| 112 | character nmrt(mxrt)*4,nmvrrt(mxvrrt)*3
|
|---|
| 113 | character rsnmcd(nrsty)*4,onltcd(nrsty)
|
|---|
| 114 | character nmath(mxath)*4,nmvrh(mxvrh)*3
|
|---|
| 115 | logical flex, tesgrd,epsd,sh2
|
|---|
| 116 | ! -----Switches for Bias Gaussian Steps and random order in variable updates
|
|---|
| 117 | ! upchswitch=0 => No BGS
|
|---|
| 118 | ! upchswitch=1 => For backbone updates, use BGS with probability bgsprob
|
|---|
| 119 | ! upchswitch=2 => More sophisticated, temperature dependent choice between
|
|---|
| 120 | ! simple pivot update and BGS
|
|---|
| 121 | logical rndord
|
|---|
| 122 | integer upchswitch, idloa, idloz, idupa, idupz
|
|---|
| 123 | double precision bgsprob
|
|---|
| 124 | common /updchois/rndord,upchswitch,bgsprob
|
|---|
| 125 | common /con_i/ idloa,idloz,idupa,idupz
|
|---|
| 126 | !---- The contact matrix and the indices of C_alpha atoms
|
|---|
| 127 | integer ijcont, ind_alf, iref, nci
|
|---|
| 128 | common/cont_i_j/ ijcont(mxrs,mxrs),ind_alf(mxrs)
|
|---|
| 129 | common /jref/ iref(mxrs,mxrs),nci
|
|---|
| 130 |
|
|---|
| 131 | !-----For calculation of Zimmermann code of conformation:
|
|---|
| 132 | character zimm*(mxrs)
|
|---|
| 133 | common/zimme/zimm
|
|---|
| 134 |
|
|---|
| 135 | ! lunlib - LUN of residue library
|
|---|
| 136 | ! lunseq - LUN of sequence file
|
|---|
| 137 | ! lunchg - LUN of charges for terminal residues (=0 if not necessary)
|
|---|
| 138 | ! lunvar - LUN of file with commands to set variables
|
|---|
| 139 | ! lunrst - LUN for variable restraints
|
|---|
| 140 | ! reslib - name of residue library
|
|---|
| 141 | ! seqfil - name of sequence file
|
|---|
| 142 | ! chgfil - name of file with charges for terminal residues
|
|---|
| 143 | ! varfil - name of file with commands to set variables
|
|---|
| 144 | ! rstfil - name of file with variable restraints
|
|---|
| 145 | integer lunlib, lunseq, lunchg, lunvar, lunrst
|
|---|
| 146 | common /fil_i/ lunlib,lunseq,lunchg,lunvar,lunrst
|
|---|
| 147 | character reslib*80,seqfil*80,chgfil*80,varfil*80,rstfil*80
|
|---|
| 148 | common /fil_c/ reslib,seqfil,chgfil,varfil,rstfil
|
|---|
| 149 |
|
|---|
| 150 | ! ntlml - total number of molecules
|
|---|
| 151 | ! irsml1,irsml2 - indices of 1st/last residue of each molecule
|
|---|
| 152 | ! ivrml1,nvrml - index of 1st/number of loc. variables in molecule
|
|---|
| 153 | ! imsml1,nmsml - index of 1st/number of moving sets in molecule
|
|---|
| 154 | ! iadml1,nadml - index of 1st/number of 'added varaibles' in molecule
|
|---|
| 155 | ! nmml - name of molecule
|
|---|
| 156 |
|
|---|
| 157 | ! -------------------------------------------------------------- new
|
|---|
| 158 | ! ixrfpt - indices of 3 reference points (first 3 backbone atoms)
|
|---|
| 159 | ! per molecule
|
|---|
| 160 | ! ixatp - pointer of each SMMP atom to corresponding atom in a ref.
|
|---|
| 161 | ! structure, (=0 if no corr. atom in ref. str.)
|
|---|
| 162 | ! isrfvr() = true, if i-th variable is defined in ref. structure
|
|---|
| 163 | ! rfpt - coordinates of a reference point (first bb atom) in molecule
|
|---|
| 164 | ! xrfax,yrfax,zrfax - direction cosines of 3 ref. axes (axes J,K,L
|
|---|
| 165 | ! according to global angles alpha,beta,gamma)
|
|---|
| 166 | ! gbpr - 6 global parameters per molecule (3 shifts, 3 angles)
|
|---|
| 167 | ! --------------------------------------------------------------------
|
|---|
| 168 | integer ntlml, irsml1, irsml2, ivrml1, nvrml, imsml1, nmsml
|
|---|
| 169 | integer iadml1, nadml, ixrfpt, ixatp, ireg
|
|---|
| 170 | common /mol_i/ ntlml,irsml1(mxml),irsml2(mxml),ivrml1(mxml), &
|
|---|
| 171 | &nvrml(mxml),imsml1(mxml),nmsml(mxml),iadml1(mxml),nadml(mxml) &
|
|---|
| 172 | &,ixrfpt(3,mxml) &
|
|---|
| 173 | &,ixatp(mxat) &
|
|---|
| 174 | &,ireg
|
|---|
| 175 | ! -------------------
|
|---|
| 176 |
|
|---|
| 177 | logical isrfvr(mxvr)
|
|---|
| 178 | common /refstr/ isrfvr
|
|---|
| 179 |
|
|---|
| 180 | character nmml(mxml)*80
|
|---|
| 181 | common /mol_c/ nmml
|
|---|
| 182 |
|
|---|
| 183 | ! -----------------------------------------
|
|---|
| 184 | double precision rfpt, gbpr, xrfax, yrfax, zrfax
|
|---|
| 185 | common /mol_r/ rfpt(3,mxml),gbpr(6,mxml), &
|
|---|
| 186 | &xrfax(3,mxml),yrfax(3,mxml),zrfax(3,mxml)
|
|---|
| 187 | ! ---------------------------------------------
|
|---|
| 188 |
|
|---|
| 189 | ! iatrs1,iatrs2 - indices of 1st (backbone)/last atom of residue
|
|---|
| 190 | ! ixatrs - index of last backbone atom (may be bound to next res.)
|
|---|
| 191 | ! ivrrs1,nvrrs - index of 1st/number of local variable for residue
|
|---|
| 192 | ! seq - names of residues
|
|---|
| 193 | integer iatrs1, iatrs2, ixatrs, ivrrs1, nvrrs
|
|---|
| 194 | common /res_i/ iatrs1(mxrs),iatrs2(mxrs),ixatrs(mxrs),ivrrs1(mxrs)&
|
|---|
| 195 | & ,nvrrs(mxrs)
|
|---|
| 196 | character seq(mxrs)*4
|
|---|
| 197 | common /res_c/ seq
|
|---|
| 198 |
|
|---|
| 199 | ! ityat - atom class
|
|---|
| 200 | ! iowat - index of preceeding atom (=0 if none)
|
|---|
| 201 | ! iyowat - type of bond with prec. atom (=1:single bond,=-1:not single)
|
|---|
| 202 | ! nbdat - number of bonds with following atoms
|
|---|
| 203 | ! ibdat - indices of following covalently bonded atoms
|
|---|
| 204 | ! iybdat - types of covalently bonds to following atoms (see 'iyowat')
|
|---|
| 205 | ! ixmsat - index of the moving set for each atom
|
|---|
| 206 | ! cgat - point charge at atom
|
|---|
| 207 | ! xbaat - |
|
|---|
| 208 | ! ybaat - | axis to alter valence-angle for i-th atom
|
|---|
| 209 | ! zbaat - | (placed at 'iowat(i)')
|
|---|
| 210 | ! baat - valence angle 'iowat(iowat(i)), iowat(i), i' [rad.]
|
|---|
| 211 | ! snbaat - Sin(baat)
|
|---|
| 212 | ! csbaat - Cos(baat)
|
|---|
| 213 | ! xtoat - |
|
|---|
| 214 | ! ytoat - | axis between 'iowat(i)' and i-th atom
|
|---|
| 215 | ! ztoat - |
|
|---|
| 216 | ! toat - dihedral 'iowat(iowat(iowat(i))), iowat(iowat(i)),
|
|---|
| 217 | ! iowat(i), i' [rad.]
|
|---|
| 218 | ! sntoat - Sin(toat)
|
|---|
| 219 | ! cstoat - Cos(toat)
|
|---|
| 220 | ! blat - valence-length 'iowat(i)-i'
|
|---|
| 221 | ! xat - |
|
|---|
| 222 | ! yat - | cartesian coordinates of atom
|
|---|
| 223 | ! zat - |
|
|---|
| 224 | ! nmat - atom name
|
|---|
| 225 | integer ityat, iowat, iyowat, nbdat, ibdat, iybdat, ixmsat, cgat
|
|---|
| 226 | double precision xbaat, ybaat, zbaat, baat, snbaat, csbaat, xtoat
|
|---|
| 227 | double precision ytoat, ztoat, toat, sntoat, cstoat, blat, xat
|
|---|
| 228 | double precision yat, zat
|
|---|
| 229 | common /atm_i/ ityat(mxat),iowat(mxat),iyowat(mxat),nbdat(mxat), &
|
|---|
| 230 | & ibdat(mxbd,mxat),iybdat(mxbd,mxat),ixmsat(mxat)
|
|---|
| 231 | common /atm_r/ cgat(mxat), &
|
|---|
| 232 | &xbaat(mxat),ybaat(mxat),zbaat(mxat),baat(mxat),snbaat(mxat), &
|
|---|
| 233 | &csbaat(mxat), &
|
|---|
| 234 | &xtoat(mxat),ytoat(mxat),ztoat(mxat),toat(mxat),sntoat(mxat), &
|
|---|
| 235 | &cstoat(mxat), &
|
|---|
| 236 | &blat(mxat), &
|
|---|
| 237 | &xat(-1:mxat),yat(-1:mxat),zat(-1:mxat)
|
|---|
| 238 | character nmat(mxat)*4
|
|---|
| 239 | common /atm_c/ nmat
|
|---|
| 240 |
|
|---|
| 241 | ! olvlvr - stores initial values for internal variables
|
|---|
| 242 | ! nmvr - name of variable
|
|---|
| 243 | ! iatvr - index of primary moving atom for loc. variable
|
|---|
| 244 | ! ityvr - type of variable ( 1 = valence length,
|
|---|
| 245 | ! 2 = valence angle,
|
|---|
| 246 | ! 3 = dihedral angle)
|
|---|
| 247 | ! iclvr - indicates class for corresponding variable potential
|
|---|
| 248 | ! iorvr - indicates appropriate order of variables
|
|---|
| 249 | ! imsvr - index of 1st moving set per variable as stored in
|
|---|
| 250 | ! 'latms1,latms2'
|
|---|
| 251 | ! imsvr1,imsvr2 - indices of 1st & last moving set per variable
|
|---|
| 252 | ! 'latms1,latms2'
|
|---|
| 253 | ! latms1,latms2 - lists of indices for 1st and last atom of each moving set
|
|---|
| 254 | ! iadvr1,iadvr2 - indices of 1st & last related variable per var. in 'ladvr'
|
|---|
| 255 | ! ladvr - list of variable indices which are related to other variables
|
|---|
| 256 | ! fxvr - .true. if variable will be fixed throughout calculations
|
|---|
| 257 |
|
|---|
| 258 | double precision olvlvr, vlvr, axvr
|
|---|
| 259 | integer iatvr, ityvr, iclvr, iorvr, imsvr1, imsvr2, latms1
|
|---|
| 260 | integer latms2, iadvr1, iadvr2, ladvr, idvr
|
|---|
| 261 | common /var_r/ olvlvr(mxvr),vlvr(mxvr),axvr(mxvr)
|
|---|
| 262 | common /var_i/ iatvr(mxvr),ityvr(mxvr),iclvr(mxvr),iorvr(mxvr), &
|
|---|
| 263 | & imsvr1(mxvr),imsvr2(mxvr),latms1(mxms),latms2(mxms)&
|
|---|
| 264 | & ,iadvr1(mxvr),iadvr2(mxvr),ladvr(mxvr),idvr(mxvr)
|
|---|
| 265 | character nmvr(mxvr)*3
|
|---|
| 266 | common /var_c/ nmvr
|
|---|
| 267 | logical fxvr(mxvr)
|
|---|
| 268 | common /var_l/ fxvr
|
|---|
| 269 |
|
|---|
| 270 | ! Energy parametrization for SCHERAGA set
|
|---|
| 271 | !
|
|---|
| 272 | ! ehm - 1.5*(elem. charge)/(Planck\'s const./2Pi * electr. mass)
|
|---|
| 273 | ! atpl - atomic polarizabilities
|
|---|
| 274 | ! efel - empirical numbers of effective electrons per atom
|
|---|
| 275 | ! emin - minima of pairwise Lennard-Jones terms of like atoms
|
|---|
| 276 | ! rmin - corresponding pair-distance of energy minima
|
|---|
| 277 | ! chb_s,ahb_s - parameter of attraction/repulsion terms of HB-potential
|
|---|
| 278 | ! e0to_s,sgto_s,rnto_s - barrier[kcal/mole],sign,multiplicity of tors.potential
|
|---|
| 279 | ! eps_s - distance-INdependent diel. constant
|
|---|
| 280 | ! do_s,ac_s - flag to define atom-types serving as donors/acceptors in HB
|
|---|
| 281 | double precision ehm, atpl, efel, emin, rmin, chb_s, ahb_s, e0to_s
|
|---|
| 282 | double precision sgto_s, rnto_s, eps_s
|
|---|
| 283 | common /sche_r/ ehm,atpl(mxtyat),efel(mxtyat),emin(mxtyat), &
|
|---|
| 284 | & rmin(mxtyat),chb_s(mxhbdo,mxhbac),ahb_s(mxhbdo,mxhbac), &
|
|---|
| 285 | & e0to_s(mxtyto),sgto_s(mxtyto),rnto_s(mxtyto), &
|
|---|
| 286 | & eps_s
|
|---|
| 287 | logical do_s(mxtyat),ac_s(mxtyat)
|
|---|
| 288 | common /sche_l/ do_s,ac_s
|
|---|
| 289 |
|
|---|
| 290 | ! Energy parametrization for FLEX set
|
|---|
| 291 | !
|
|---|
| 292 | ! c_f,a_f - parameter of attraction/repulsion terms of LJ-potential
|
|---|
| 293 | ! chb_f,ahb_f - parameter of attraction/repulsion terms of HB-potential
|
|---|
| 294 | ! e0to_s,sgto_s,rnto_s - barrier[kcal/mole],sign,multiplicity of tors.potential
|
|---|
| 295 | ! plt_f,slp_f - parameters for sigmoidal distance-dependent epsilon
|
|---|
| 296 | ! cohb_f - cut-off distance between H- & acceptor atom in Hydrogen-Bonds
|
|---|
| 297 | ! do_f,ac_f - flags atom-types serving as donors/acceptors in HB
|
|---|
| 298 |
|
|---|
| 299 | double precision c_f, a_f, chb_f, ahb_f, e0to_f, sgto_f, rnto_f
|
|---|
| 300 | double precision plt_f, slp_f, cohb_f
|
|---|
| 301 | common /flex_r/ c_f(mxtyat,mxtyat),a_f(mxtyat,mxtyat), &
|
|---|
| 302 | & chb_f(mxhbdo,mxhbac),ahb_f(mxhbdo,mxhbac), &
|
|---|
| 303 | & e0to_f(mxtyto),sgto_f(mxtyto),rnto_f(mxtyto), &
|
|---|
| 304 | & plt_f,slp_f,cohb_f
|
|---|
| 305 | logical do_f(mxtyat),ac_f(mxtyat)
|
|---|
| 306 | common /flex_l/ do_f,ac_f
|
|---|
| 307 |
|
|---|
| 308 | ! Currently chosen energy parametrization
|
|---|
| 309 | !
|
|---|
| 310 | ! ihbty = 1, i - HB donor hydrogen & j - HB acceptor
|
|---|
| 311 | ! = -1, i - HB acceptor & j - HB donor hydrogen
|
|---|
| 312 | ! = 0, otherwise
|
|---|
| 313 | ! cij,aij - parameters of attraction/repulsion terms of LJ-potential
|
|---|
| 314 | ! a14 - special value for repulsion in "1-4"-interactions
|
|---|
| 315 | ! chb,ahb - parameters of attraction/repulsion terms of HB-potential
|
|---|
| 316 | ! e0to,sgto,rnto - barrier*0.5 !!,sign,multiplicity of torsional potential
|
|---|
| 317 | ! esnto = e0/2 * sign * multipl.
|
|---|
| 318 | ! conv - parameter to convert electrostat. energy into [kcal/mole]
|
|---|
| 319 | ! plt,slp,cohb - see FLEX
|
|---|
| 320 | ! flex - .true. if FLEX-parametrization is to be used (obsolete)
|
|---|
| 321 | ! ientyp : 0 => ECEPP, 1 => FLEX, 2 => Lund, 3 => ECEPP+Abagyan
|
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| 322 | ! tesgrd - .true. if GRADTEST to be included
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| 323 | integer ihbty, ientyp
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| 324 | double precision cij, aij, a14, chb, ahb, e0to, sgto, rnto, esnto
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| 325 | double precision conv, plt, slp, cohb
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| 326 | common /epar_i/ ihbty(mxtyat,mxtyat)
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| 327 | common /epar_r/ cij(mxtyat,mxtyat),aij(mxtyat,mxtyat), &
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| 328 | & a14(mxtyat,mxtyat),chb(mxtyat,mxtyat),ahb(mxtyat,mxtyat), &
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| 329 | & e0to(mxtyto),sgto(mxtyto),rnto(mxtyto),esnto(mxtyto), &
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| 330 | & conv, plt,slp, cohb
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| 331 |
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| 332 | common /epar_l/ flex, tesgrd,sh2,epsd,ientyp
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| 333 |
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| 334 | ! ENERGY & -MINIMIZATION
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| 335 |
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| 336 | ! nvwml,ivwml1 - number/index of 1st vdW-domain per molecule
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| 337 | ! ivwat1,ivwat2 - index of 1st/last vdW-domain per atom
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| 338 | ! lvwat1,lvwat2 - lists of indices of 1st and last atom in each vdw domain
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| 339 | ! n14ml,i14ml1 - number/index of 1st '1-4' interaction partner per molecule
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| 340 | ! i14at1,i14at2 - index of 1st/last '1-4' interact. partner per atom
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| 341 | ! ixatvw - index of respective atom for each vdW-domain
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| 342 | ! ixatvw - index of respective atom for each '14'-interaction partner
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| 343 |
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| 344 | ! ---------------------------------------------------------------------------- new
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| 345 | ! eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg - Coulomb,vdW,HB,variable-potential & total
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| 346 | ! eyslh, eyslp - hydrophilic (h)/phobic (p) conributions to the solvent energy
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| 347 | ! potential energy, solvation, regularization energy
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| 348 | ! gdeyvr - partial derivative of total energy vs. variable (Gradient)
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| 349 | ! gdeyrg - partial derivative of regularization energy vs. variable (Gradient)
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| 350 | ! gdeysl - partial derivative of solvatation energy vs. variable (Gradient)
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| 351 | ! wtey - weight to energy & energy gradient
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| 352 | ! wtrg - weight to reg. target & its gradient
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| 353 | integer nvwml, ivwml1, n14ml, i14ml1, ivwat1, ivwat2, i14at1
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| 354 | integer i14at2, lvwat1, lvwat2, l14at, ixatvw, ixat14
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| 355 | double precision eyel, eyvw, eyhb, eyvr, eysm, eysl, eyrg, eyslh
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| 356 | double precision eyslp, eyab, eysmi, eyhbi, eyeli, eyvwi, gdeyvr
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| 357 | double precision gdeyrg, gdeysl, gdeygb, wtey, wtrg
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| 358 | common /eny_i/ nvwml(mxml),ivwml1(mxml),n14ml(mxml),i14ml1(mxml), &
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| 359 | & ivwat1(mxat),ivwat2(mxat),i14at1(mxat),i14at2(mxat)&
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| 360 | & ,lvwat1(mxvw),lvwat2(mxvw),l14at(mx14) &
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| 361 | & ,ixatvw(mxvw),ixat14(mx14)
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| 362 | common /eny_r/ eyel,eyvw,eyhb,eyvr,eysm,eysl,eyrg,eyslh,eyslp,eyab&
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| 363 | & ,eysmi,eyhbi,eyeli,eyvwi &
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| 364 | & ,gdeyvr(mxvr),gdeyrg(mxvr),gdeysl(mxvr) &
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| 365 | & ,gdeygb(6*mxml),wtey,wtrg
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| 366 |
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| 367 | ! ntlrt - total # of restraint types
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| 368 | ! ntlsu - total # of variable subsets
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| 369 | ! nmrt - name of r.t
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| 370 | ! pbrt - probability for r.t
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| 371 | ! i1vrrt,i2vrrt - 1st,last restraint variable for a r.t
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| 372 | ! nmvrrt - name of restraint variable
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| 373 | ! vuvrrt - average value for r.v
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| 374 | ! dvvrrt - standard deviation for r.v
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| 375 | ! i1rtsu - point to 1st restraint type for a variable subset
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| 376 | ! nprtsu - # of restraint types for each subset
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| 377 | ! iprtsu - pointers from subsets --> restr. types
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| 378 | ! i1vrsu,i2vrsu - 1st,last pointer in 'ipvrsu' per var. subset
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|---|
| 379 | ! ipvrsu - pointers var. subset -> variables
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| 380 | integer ntlrt, ntlsu, i1vrrt, i2vrrt, i1rtsu, nrtsu
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| 381 | integer iprtsu, i1vrsu, i2vrsu, ipvrsu
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| 382 | double precision pbrt, vuvrrt, dvvrrt
|
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| 383 |
|
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| 384 | common /rstr_i/ ntlrt,ntlsu,i1vrrt(mxrt),i2vrrt(mxrt), &
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| 385 | & iprtsu(mxrtsu),i1rtsu(mxvr),nrtsu(mxvr), &
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| 386 | & i1vrsu(mxvr),i2vrsu(mxvr),ipvrsu(mxvr)
|
|---|
| 387 |
|
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| 388 | common /rstr_c/ nmrt,nmvrrt
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| 389 | common /rstr_r/ pbrt(mxrt),vuvrrt(mxvrrt),dvvrrt(mxvrrt)
|
|---|
| 390 |
|
|---|
| 391 | ! rsnmcd - 4-letter codes for NRSTY residue types
|
|---|
| 392 | ! onltcd - respective 1-letter codes for residue types
|
|---|
| 393 |
|
|---|
| 394 | common /rsnm_c/ rsnmcd,onltcd
|
|---|
| 395 |
|
|---|
| 396 | ! arrays for help
|
|---|
| 397 | integer ityath, iowath, iyowath, nbdath, ibdath, iybdath, ityvrh
|
|---|
| 398 | integer iclvrh, iatvrh
|
|---|
| 399 | double precision blath, baath, toath, cgath
|
|---|
| 400 | common /help_i/ ityath(mxath),iowath(mxath),iyowath(mxath), &
|
|---|
| 401 | & nbdath(mxath),ibdath(mxbd,mxath), &
|
|---|
| 402 | & iybdath(mxbd,mxath), &
|
|---|
| 403 | & ityvrh(mxvrh),iclvrh(mxvrh),iatvrh(mxvrh)
|
|---|
| 404 | common /help_r/ blath(mxath),baath(mxath),toath(mxath), &
|
|---|
| 405 | & cgath(mxath)
|
|---|
| 406 | common /help_c/ nmath,nmvrh
|
|---|
| 407 |
|
|---|
