[gmx-users] Error with tabulated potential and tip4p water model

[Udaya Dahal]

It was immediate. But I figured out the way to solve that issue. Looks
like  the starting initial configuration was not so good. A different
starting structure at least gave me the energy minimization to few steps
but I kind of really find very hard to have the energy minimized to smaller
value.  The maximum force on the particular atom is around ...+03. Do I
really have to amend each and every atom step by step(which still doesn't
solve the problem) or there is any other specific way that we can get
more/less energy minimized structure. Thank you for your help.


On Sun, Aug 3, 2014 at 9:23 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Immediately, or after some EM steps?
>
> Mark
>
>
> On Sun, Aug 3, 2014 at 12:56 PM, Udaya Dahal <dahal.udaya at gmail.com>
> wrote:
>
> >  I have tabulated potential for all the possible combinations(non
> bonded).
> > I am using Tip4p water model for the polymer water interaction. While
> > running the energy minimization i got the error like below.
> >
> > Fatal error:
> > Settle block crossing node boundaries
> > constraint between atoms 664, 665, 666)
> > For more information and tips for troubleshooting, please check the
> GROMACS
> > website at http://www.gromacs.org/Documentation/Errors
> >
> > Any idea to slove this issue.?
> >
> > Thank you,
> > Udaya.
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-- 
Udaya Dahal,
Graduate Assistant,
Department of Physics,
University of Connecticut