From: Kenno Vanommeslaeghe (kvanomme_at_rx.umaryland.edu)
Date: Mon Oct 14 2013 - 11:09:59 CDT
I don't see any lack of angle or dihedral parameters here, as you asserted
in your previous post.
On 10/14/2013 09:24 AM, Vidhya Sankar wrote:
> Dear sir,
> Thank you for your Previous reply
> I am running the Namd Simulation After Energy Minimization It shows Very
> Popular error as follows
>
> ERROR: Constraint failure in RATTLE algorithm for atom 1242!
>
> ERROR: Constraint failure; simulation has become unstable.
>
> ERROR: Constraint failure in RATTLE algorithm for atom 1562!
>
> ERROR: Constraint failure; simulation has become unstable.
>
> ERROR: Constraint failure in RATTLE algorithm for atom 265!
>
> ERROR: Constraint failure; simulation has become unstable.
>
> ERROR: Exiting prematurely; see error messages above.
>
> Then I using VMD To get Namd plot (for total Energy)
> It Shows the energy Suddenly falls to 7.5e+08 after 150 steps and
> Suddenly hikes to 1.60e+09 at the end Em (1000steps)
>
> How to Solve it ? Which Parameter Should I Adjust ?
>
> Should I Diagnosis The Particular atom ? then i How to Diagnosis?
>
> Thanks in Advance
>
>
> On Monday, 14 October 2013 10:58 AM, Kenno Vanommeslaeghe
> <kvanomme_at_rx.umaryland.edu> wrote:
> Your message contains too little information to make any useful comments.
>
> On 10/13/2013 07:59 AM, Vidhya Sankar wrote:
> > Dear Namd User Thank you for your Previous Replies
> > I have Constructed My Lipid/Cyclic Peptide System Using CharmmAll atom
> > _36 toplology files
> > My question Is
> >
> > can I Use the Charmm27 parmeters for that During Simulation , I need to
> > Change Only Atom Type OSLP to OSL Which is equivalent to Phosphate Oxygen
> > in Lipid ( I think So)
> >
> > When I change the Atom Type The Simulation Is Running Successfully
> >
> > If I use Charmm 36 Parameters It shows the Lack OF Angle and Dihedral
> > Parameters.
> >
> >
> > Thanks In Advance
>
>
>
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