Deal all,

My protein has a Mg2+ in the pdb file, but the psf file generate by "pdb2psf" 
command did not contain the Mg2+ information. Then I added the Mg2+ information 
in the psf file based on the "ion.top" as follow:
    "2623      167  MG2  MG+2 MG+2    2.00000       24.3050           0"
when I run the script, the psf file reported an error:
"%PSFRDR-ERR: error during read
 XPLOR: current counts (number in parenthesis is maximum)
 NATOM=          0(MAXA=        3200)  NBOND=          0(MAXB=         100)
 NTHETA=         0(MAXT=         100)  NGRP=           0(MAXGRP=         0)
 NPHI=           0(MAXP=         100)  NIMPHI=         0(MAXIMP=       100)  
 NDON=           0(MAXPAD=       800)  NACC=           0(MAXPAD=       800)
 NNB=            0(MAXNB=       1600) 
 STRUcture>       1       5       6       1       5       7       1       5     
 18 
 %STRUcture-ERR: unrecognized command:
        1 
        ^
 %STRUcture-ERR: unrecognized command:
        1       5 
                ^
 %STRUcture-ERR: unrecognized command:
        1       5       6 "

If the Mg2+ line was removed, the psf file was read well. So the problem was 
the MG2+ line,  anyone know the reason?


Bests


Jia-Liang Chen
Department of Chemistry 
Nankai university




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