[gmx-users] Re: md simulation crashes with timestep higher than

[Bamidele Adisa]

yes it's a flexible model.
when u talk of topology, what exactly do u mean?
thanks




>Message: 4
>Subject: Re: [gmx-users] md simulation crashes with timestep higher than
>         0.1ps
>From: David van der Spoel <spoel at xray.bmc.uu.se>
>To: gmx-users at gromacs.org
>Date: Tue, 16 Mar 2004 17:01:26 +0100
>Reply-To: gmx-users at gromacs.org
>
>On Tue, 2004-03-16 at 17:05, Bamidele Adisa wrote:
> > hi,
> > i'm running an md simulation of a phenylacetylene in water and observed
> > that the simulation runs fine when i use a time step of 0.1ps
>ps or fs ?
>
>is this a flexible model or with constraints?
>
>is the topology correct?
>
> > but when i go higher than that it crashes and complains about bad contacts
> > or asks me to reduce the timestep.
> > what could be the reason for this and are there any suggestions for
> > overcoming this problem?
> > could it be due to my using spc water with the opls/aa forcefield?
> > thanks
> > dele
> >
> >
> > ______________________
> > Bamidele Adisa
> > Dept of Chemical Engineering
> > Clemson University
> > Clemson, SC 29634-0909
> > 864-654-0586
> > ______________________
> >
> >