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

[abhijit Kayal]

Yaap.. that was the mistak you were doing.

On Thu, Apr 16, 2015 at 4:50 PM, Raj D <gromacs.for.f at gmail.com> wrote:

> Dear Abhijit,
> Thank you infact I myself figured out that now;  while solvating I used
> spc216.gro instead of tip4 water model and the error now gone. Sorry for
> the trouble.
> Regards,
> Raja
> On Apr 16, 2015 4:10 PM, "abhijit Kayal" <abhijitchemiitd at gmail.com>
> wrote:
>
> > 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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-- 
Abhijit kayal
Research Scholar
Theoretical Chemistry
IIT Kanpur