[gmx-users] editconf -mead
arloa at mail.fcq.unc.edu.ar
Wed Oct 31 20:04:21 CET 2007
3.3.1 and 3.3.2
IIRC in 3.1.4 it was ok
On Wed, 2007-10-31 at 18:34 +0100, Ran Friedman wrote:
> Dear Marco,
> Which version?
> marcos wrote:
> > Hi,
> > 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%
> > 8.4f\n");
> > to
> > strcpy(pdbform,"%-6s%5u %-4.4s %3.3s %c%4d %8.3%8.3f%8.3f%8.4f%7.4f
> > \n");
> > and the .pqr is now ok. Will this change affect other programs?
> > Thanks,
> > Marcos Villarreal
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