Lin, A .gro file does not have information regarding masses. Therefore, any operation involving masses (mass-weighted fitting) will not be performed optimally.
Cheers, Tsjerk On Thu, Aug 21, 2008 at 9:19 PM, Chih-Ying Lin <[EMAIL PROTECTED]> wrote: > Hi > As you described....... > This is not a grompp warning, but a warning from one of the analysis > tools. grompp will never take masses 'out of the blue', but will > always use the force field description (atom type definitions) or the > mass specified in the .top/.itp file. It will bail out if no mass is > properly defined for a specified atom. As David pointed out, these > tools would benefit from reading in a .tpr (run input) file, not a > .top file. > > > 1. If I have the correct information in my .top file and .gro file, > I could successfully run "GROMPP" command without the warning. > > And, I could ignore the warning from the analysis tools. > right? > > > > 2. you described " these tools would benefit from reading in a .tpr > (run input) file, not a .top file.......... " > how about the .gro file? I see nothing wrong with my .gro file. > > > Thank you > Lin > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ 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