AMBER Archive (2003)

Subject: Re: AMBER: Coordinate resetting (SHAKE) cannot be accomplished

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> I am facing an old problem with MD -- each time I tried to restart my
> simulation after minimization or initial structure the system crashes with
> the message:
>
> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
> NITER, NIT, LL, I and J are : 0 8 87 243 244

Note that problem bond is between atoms 243 and 244, so this is
a place to look when examining the structure.

Bill Ross

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• Next message: Xavier Periole: "AMBER: N/C termini"
• Previous message: Sue Heavner: "AMBER: curves nomenclature"
• Maybe in reply to: Anton B. Guliaev: "AMBER: Coordinate resetting (SHAKE) cannot be accomplished"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]