Hi, Natalie, Obviously, number of coordinates still doesn't match the topology file even you updated the topol.top *carefully*. Check the topol.top thoroughly or paste several line of your coordinate and topology files may be good ideas.
Note that the topology file is lacking information for *28* atoms. Does that number remind you anything? Terry On Wed, Sep 22, 2010 at 6:42 PM, Natalie Stephenson < natalie.stephen...@postgrad.manchester.ac.uk> wrote: > Hi everyone, > > I was hoping you could clear up a problem I'm having when performing energy > minimisation. I'm following the instructions from one of the tutorials > (Justin's Umbrella Sampling) with my own protein, however, this time when I > try to perform the energy minimisation it throws out this 'fatal error > message' ... > > number of coordinates in coordinate file (nrr_solv_ions.gro, 33181) > does not match topology (topol.top, 33153) > > I've been updating the topol.top file every time I've done something, so > I'm not really sure what's happened. > > Can anyone throw some light on what I've gone wrong!! > Thanks loads! > Natalie > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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