From: Vidhya Sankar (vidhyasankar7928_at_yahoo.com)
Date: Mon Oct 14 2013 - 08:24:20 CDT
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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