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

[Zhen Qin]

I guess he meant maybe your bond/angle/dihedral connections are not
correct in your .top file, which will very likely lead to a crushed md
simulation.

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  H~a~v~e a g~o~o~d d~a~y  *^_^*
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On Tue, 16 Mar 2004, Bamidele Adisa wrote:

> 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
> > > ______________________
> > >
> > >
>
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