[gmx-users] editconf -mead
r.friedman at bioc.uzh.ch
Wed Oct 31 18:34:38 CET 2007
> editconf -mead writes a .pqr with a format "%10.5f%10.5f%10.5f" while it
> should be "%8.3f%8.3f%8.3f".
> Also the charges and radius are written in "%8.4f%8.4f" while the
> program pdb2pqr writes as "%8.4f%7.4f"
> I changed line 167 of pdbio.c from:
> strcpy(pdbform,"%-6s%5u %-4.4s %3.3s %c%4d %10.5f%10.5f%10.5f%8.4f%
> strcpy(pdbform,"%-6s%5u %-4.4s %3.3s %c%4d %8.3%8.3f%8.3f%8.4f%7.4f
> and the .pqr is now ok. Will this change affect other programs?
> Marcos Villarreal
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