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 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
