> Dear experts, > I have done upto minimization but faults in equilibration I am again > starting the minimization, now in adding ions of sodium the following > error is given, what is the reason for this. > Warning: atom names in topol.top and ions.pdb don't match (NA - Na) > Warning: atom names in topol.top and ions.pdb don't match (NA - Na) > Warning: atom names in topol.top and ions.pdb don't match (NA - Na) > Warning: atom names in topol.top and ions.pdb don't match (NA - Na) > Warning: atom names in topol.top and ions.pdb don't match (NA - Na) > WARNING 1 [file "topol.top", line 26779]: > 5 non-matching atom names > atom names from topol.top will be used > atom names from ions.pdb will be ignored
This message seems clear and explicit to me. It is true that "NA" doesn't match "Na" for a case-sensitive comparison. So like it tells you, the "atom names" in your structure file don't match your topology. Computers are literal, so you should get used to working reproducibly and accurately. Curiously enough, that's good advice for science too! :-) Mark _______________________________________________ gmx-users mailing list [email protected] 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
