[gmx-users] Error with tabulated potential and tip4p water model
dahal.udaya at gmail.com
Mon Aug 4 15:49:25 CEST 2014
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>
> Immediately, or after some EM steps?
> On Sun, Aug 3, 2014 at 12:56 PM, Udaya Dahal <dahal.udaya at gmail.com>
> > I have tabulated potential for all the possible combinations(non
> > 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
> > website at http://www.gromacs.org/Documentation/Errors
> > Any idea to slove this issue.?
> > Thank you,
> > Udaya.
> > --
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Department of Physics,
University of Connecticut
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