[gmx-users] help with thihs MD

[Andre Farias de Moura]

On Fri, 17 Dec 2004, Tanos wrote:

> 	Hi folks,
> 	I am facing the problem bellow in my dynamics simulations. Could someone help me ????
> 	Thanks in advance !!!
> 	Tanos C. C. Franca
> 	Military Institute of Engeneering - IME
> 	Rio de Janeiro - RJ
>
> "t = 319.066 ps: Water molecule starting at atom 44507 can not be settled.
> Check for bad contacts and/or reduce the timestep.Wrote pdb files with
> previous and current coordinates
> Large VCM(group rest): 1577225539289088.00000, 877937351983104.00000,
> -1950824880144384.00000, ekin-cm:  1.06508e+36 "
>

check the mailing list archives, the same question has been asked
a lot of times already.

best regards,

andre'

/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/

    Dr. Andre' Farias de Moura

/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/

  Laboratorio de Quimica Teorica
Universidade Federal de Sao Carlos
     Sao Carlos - SP - Brasil

/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/-/

        Endereco Atual

    Grupo de Quimica Quantica
Instituto de Quimica de Sao Carlos
    Universidade de Sao Paulo
    Sao Carlos - SP - Brasil
    Telefone: 55-16-3373-8055

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