Re: NAMD with missing residues

From: Francesco Oteri (francesco.oteri_at_gmail.com)
Date: Fri Oct 22 2010 - 16:33:12 CDT

You should send the the config file, but, you can try to use a small
timestep (1fs or 0.5fs)

Il 22/10/2010 22:46, snoze pa ha scritto:
> Dear Name users,
>
> I am trying to run a namd simulation using a model pdb structure.
> Some of the residues in my Model PDB file are missing.. When I run
> NAMD, the I get error message for the residue just before the missing
> residues. ERROR:
>
> Constraint failure in RATTLE algorithm for atom 99!
> ERROR: Constraint failure; simulation has become unstable.
> ERROR: Constraint failure in RATTLE algorithm for atom 148!
> ERROR: Constraint failure; simulation has become unstable.
>
>
> I will highly appreciate your help.
>
> Thank you
>
> S
>
> ps: There is no error message from VMD when creating psf and pdb files.
>

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