[gmx-users] error in grompp if used TIP4p-Ew water at pdb2gmx
gromacs.for.f at gmail.com
Thu Apr 16 13:20:13 CEST 2015
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
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
> > 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
> > to prepare solvation system for simulation and at the stage of issuing
> > grompp command for EM , it reports a typical coordinate file mismatch
> > 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
> > in using TIP4P-Ew in pdb2gmx , I wonder why it is behaving like this , I
> > 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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