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

Justin A. Lemkul jalemkul at vt.edu
Mon Jul 26 13:00:57 CEST 2010

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:



> Thanks
> Bipin


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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