X Rules wrote:
Precisely,
open your xyz.top file and search for #include "spc.itp" and replace
this line with #include "tip4p.itp"
and you will be done with.
Not if the coordinates present are for a three-point water model, in which case
the same error is occurring. If you're switching models like this, you have to
re-build the system.
-Justin
> Date: Mon, 26 Jul 2010 07:00:57 -0400
> From: jalem...@vt.edu
> To: gmx-users@gromacs.org
> Subject: Re: [gmx-users] Problem in setup energy minimization
step(grompp)
>
>
>
> bipin.si...@research.iiit.ac.in wrote:
> >
> > Hi all,
> > I am facing a problem when i tried the TIP4P water model
> > for the set up of energy minimization using grompp.
> > This error did'nt occur while using the spce model.
> >
> > Fatal error:
> > number of coordinates in coordinate file (1.pdb, 31975)
> > does not match topology (1.top, 24795)
> > Please help me to rectify this problem.
> >
>
> So all you did was change the water model? That would certainly
explain it,
> since SPC/E is a 3-point model, and TIP4P has 4 sites. Otherwise:
>
>
http://www.gromacs.org/Documentation/Errors#Number_of_coordinates_in_coordinate_file_does_not_match_topology
>
> -Justin
>
> > Thanks
> > Bipin
>
> --
> ========================================
>
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
>
> ========================================
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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