[gmx-users] Problem in setup energy minimization step(grompp)
xrules at live.com
Mon Jul 26 13:21:41 CEST 2010
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.
> Date: Mon, 26 Jul 2010 07:00:57 -0400
> From: jalemkul at vt.edu
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Problem in setup energy minimization step(grompp)
> 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
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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