[gmx-users] editconf -mead
arloa at mail.fcq.unc.edu.ar
Wed Oct 31 17:27:53 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?
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