[gmx-users] Problem in setup energy minimization step(grompp)

[Justin A. Lemkul]

bipin.singh at 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

-- 
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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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