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
error
Description: Binary data
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