Unknown coordinates error during SA

Raman barani at dart.cc.purdue.edu
Thu Aug 22 18:44:17 EST 1996



 Anyone has an explanation how this error can occur? 
 It occurs only after reaching a higher temperature during
 simulated annealing. Thanks.

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 NBONDS: found   758892 intra-atom interactions
 NBONDS: found    34168 symmetry-atom interactions
 XREFIN: selected reflections will be sorted by index.
 XRTEST: number of selected reflections   49694
 XRFILL: #scatt.= 9160 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [225,225,128] and sublattice [225(225),225(225), 32]
 TRRESI: ->[TEST SET (TEST=1)] Fobs/Fcalc scale=    .031 R=        .190
 TRRESI: ->[WORKING SET (TEST=0)] Fobs/Fcalc scale=    .031 R=        .160
 --------------- 2-step Verlet initialization ----------------------------------
 | E(kin)+E(total)=197161.798      E(kin)=178230.073    temperature=4945.655   |
 | Etotal =18931.725  grad(E)=5.242      E(BOND)=1251.593   E(ANGL)=2602.610   |
 | E(DIHE)=1657.654   E(IMPR)=552.033    E(VDW )=-5937.546  E(ELEC)=-9424.904  |
 | E(HARM)=.000       E(XREF)=28716.020  E(PVDW)=-199.046   E(PELE)=-286.689   |
 -------------------------------------------------------------------------------
 %atoms "    -1001-VAL -HT2 " and "    -3002-HOH -O   " only  1.25 A apart
 %atoms "    -1001-VAL -HT3 " and "    -1175-ASP -O   " only   .92 A apart
 %atoms "    -1013-ASP -OD1 " and "    -1023-LYS -HZ1 " only  1.06 A apart
 %atoms "    -1324-GLN -OE1 " and "    -3224-HOH -H1  "(XSYM#  3) only  1.49 A apart
 %atoms "    -1348-LYS -HZ2 " and "    -2202-PHE -O   "(XSYM#  3) only  1.18 A apart
 NBONDS: found   757354 intra-atom interactions
 NBONDS: found    34413 symmetry-atom interactions
 XRTEST: number of selected reflections   49694
 XRFILL: #scatt.= 9160 #anomalous=  0 #special pos.=  0 occupancies=1
 XFFT: using grid [225,225,128] and sublattice [225(225),225(225), 32]
 TRRESI: ->[TEST SET (TEST=1)] Fobs/Fcalc scale=    .030 R=        .254
 TRRESI: ->[WORKING SET (TEST=0)] Fobs/Fcalc scale=    .031 R=        .238
 %ATMCHK-ERR: unknown coordinates for atom "    -1066-MET -H   "
 %ATMCHK-ERR: unknown coordinates for atom "    -1071-GLN -HE22"
 %ATMCHK-ERR: unknown coordinates for atom "    -1098-VAL -O   "
 %ATMCHK-ERR: unknown coordinates for atom "    -1102-ILE -H   "
 %ATMCHK-ERR: unknown coordinates for atom "    -1124-GLY -H   "
 %ATMCHK-ERR: unknown coordinates for atom "    -1147-PHE -H   "
 %ATMCHK-ERR: Unknown coordinates
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 BOMLEV=    0 reached.  Program execution will be terminated.
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 Subroutine DIE called . Terminating

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