[gmx-users] error in grompp if used TIP4p-Ew water at pdb2gmx

abhijit Kayal abhijitchemiitd at gmail.com
Thu Apr 16 12:40:07 CEST 2015

How did you solvate your system? What exact command did you use?

On Thu, Apr 16, 2015 at 2:37 PM, Raj D <gromacs.for.f at gmail.com> wrote:

> Dear Users,
> I want to use TIP4P-Ew water model for my simulation of protein. Every time
> I select water model TIP4P-Ew option number 3 in pdb2gmx step  it writes
> the toplogy and coordinate files and I use gmx ediconf and gmx solvate tool
> to prepare solvation system for simulation and at the stage of issuing
> grompp command for EM , it reports a typical coordinate file mismatch error
> between solvated.gro and topol.top . surprisingly if I selected any other
> water model other than TIP4P-Ew at the stage of pdb2gmx, the grompp steps
> went on right. Since there is no special mentioning in the pdb2gmx -h
> report or in manual about any special user interference needed to be there
> in using TIP4P-Ew in pdb2gmx , I wonder why it is behaving like this , I am
> using the latest version of gromacs-5.0.4. ?
> Kindly do the needful.
> With kind regards,
> Raja
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Abhijit kayal
Research Scholar
Theoretical Chemistry
IIT Kanpur

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