%GENRES-ERR: exceeded MAXA (PSF) parameter --> recompile program

[Eugene Leitl]

Dear X-PLORERS,

I have a fairly large system:


ATOM  45084  OH2 TIP3 1563      28.614  -4.056 -55.687  0.00  0.00      W101
ATOM  45085  H1  TIP3 1563      28.619  -4.272 -54.754  0.00  0.00      W101
ATOM  45086  H2  TIP3 1563      29.497  -3.736 -55.872  0.00  0.00      W101
END

which I'd like to create a structure file from. Using script:


!******************************************************
!* Make structure file for water shell                *
!* Created by SOLVATE 1.0 (C) 1996 Helmut Grubmueller *
!* http://www.imo.physik.uni-muenchen.de/~grubi       *
!* Helmut.Grubmueller at Physik.uni-muenchen.de          *
!******************************************************


struct @dry-lipidbox.psf end

topo @toph19.sol end
topo @toph19.nacl end
param @param19.sol end

param @param19.nacl end

segment
  name=W100
  molecule
    name=TIP3
    number=9999
  end
end
vector do (resid = encode(decode(resid) + 0))   (segid W100)

segment
  name=W101
  molecule
    name=TIP3
    number=1563
  end
end
vector do (resid = encode(decode(resid) + 0))   (segid W101)

coord @wetted-dry-lipidbox.pdb

vector do (q = 0.0) (resname TIP3)
vector do (b = 0.0) (resname TIP3)

vector do (b = 0.0) (resname INA)

vector do (b = 0.0) (resname ICL)

write struct output=wetted-dry-lipidbox.psf end
write coors  output=wetted-dry-lipidbox.pdb end

stop

the system aborts with:

MOLECULE>    name=TIP3 
 MOLECULE>    number=9999 
 MOLECULE>  end 
 %GENRES-ERR: exceeded MAXA (PSF) parameter --> recompile program
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 BOMLEV=    0 reached.  Program execution will be terminated.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Subroutine DIE called . Terminating

Having set MAXA and MAXA2 to 300000 and  X-PLOR(online) Version 3.851
recompiled with fort77 generated a binary which fails in the same way.

[md at liposome cleanbox]$ /usr/home/md/XPLOR/object_library/xplor-fort77.exe
 X-PLOR(online) Version 3.851

 Author: Axel T. Brunger
 X-PLOR(online): Copyright 1996 by Yale University
 X-PLOR: Copyright 1987 by Harvard U., 1988-1996 by Yale U.

 User: md           on: linux           at:  6-May-98 22:13:22
X-PLOR>?
 XPLOR: current counts (number in parenthesis is maximum)
 NATOM=          0(MAXA=       24000)  NBOND=          0(MAXB=       24000)
 NTHETA=         0(MAXT=       40000)  NGRP=           0(MAXGRP=     24000)
 NPHI=           0(MAXP=       50000)  NIMPHI=         0(MAXIMP=     24000)  
 NDON=           0(MAXPAD=      4000)  NACC=           0(MAXPAD=      4000)
 NNB=            0(MAXNB=       3000) 
 X-PLOR: list of open files:
         INPUT read             
         OUTPUT write            

Is 24000 really the end of the line or am I stupid?
Please help. I'd settle for an ELF binary for Linux with the constraint 
relaxed.

Thanks in advance,

Regards,
Eugene Leitl, MSU Polymer Sci. Dept.