[gmx-users] coordinates don't match

[Lovika Moudgil]

Thanks Lalita and Rinu for reply ...I got the point!!!


Regards
lovika


On Wed, Aug 27, 2014 at 3:51 PM, RINU KHATTRI <nickname.mittu at gmail.com>
wrote:

> firstly check your topology file i think you forgot to add either
> ligand or any molecule which is present in your pdb .
> in maximum steps of gromacs you have to update your topology file
> otherwise in maximum steps you will get error coordinates does not
> match
>
> On Wed, Aug 27, 2014 at 3:43 PM, Lalita Shaki <lalitashaky at gmail.com>
> wrote:
> > Hi Lovika,
> >
> > If the coordinates do not match it usually means you have more molecules
> in
> > your pdb file than in the top. It will be easier to know which is the
> > problem if you tell us which is the system and how the top file look
> like.
> >
> > Regards,
> >
> > lalita
> >
> >
> >> Hi everyone ,
> >>
> >> I have a question , If coordinates of my .pdb file and .top file are not
> >> matching than what is the right way to correct it ! Like if I have one
> >> coordinate more in .pdb than in .top and I delete one  from .pdb ...and
> it
> >> get fine !!! Will it be a problem in future or its fine to do this ?? Is
> >> there any other way to correct it ...without deleting !!
> >>
> >>
> >> Thanks and Regards
> >> Lovika
> >>
> >>
> >>
> > --
> > Lalita S. Uribe.
> > European Master in Theoretical Chemistry and Computational Modeling.
> > PhD student. Johannes Gutenberg-Universität Mainz
> > --
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