[gmx-users] Atomtype OWT3 not found during EM step
Dr. Vitaly Chaban
vvchaban at gmail.com
Wed Jul 3 20:37:25 CEST 2013
I would guess the new atom type should be in the ITP file. And of course,
you are expected to define bonded and nonbonded terms for all applicable
pairs, triples... of atoms.
Dr. Vitaly V. Chaban
On Wed, Jul 3, 2013 at 6:41 PM, Juganta K. Roy <juganta280 at yahoo.com> wrote:
> Dear all,
> I am a new user of GOMACS. My system contains Polymer and Water. I used
> gromos53a6 force field and spc water model, it ran nicely.
> But now I want to use TIP3P water model with the same force
> field (gromos53a6), in that case, I am getting a error message from the
> 'grompp' during energy minimization step - "Fatal error: Atomtype OWT3 not
> From GMX users Forum I got some information to resolve this problem. Such
> that, I added OWT3 at the bottom of the .atp file of the related force
> field and also edited the nonbonded.itp file. But I couldn't get rid of
> such kind of error.
> Would you please give me suggestion to fix it?
> Thanks in advance for the help.
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