[gmx-users] simulation error
samdav800 at gmail.com
Tue Sep 18 00:51:42 CEST 2018
Reduce your timestep and see as it is suggested.
On Mon, Sep 17, 2018 at 5:48 PM Mario Andres Rodriguez Pineda <
mandres at iq.usp.br> wrote:
> Hi everyone.
> I'm trying simulate a protein in water followin lysozyme tutorial using
> gromacs 2016.3. When triying minimize the system after make the box and
> insert a salt concentration the minimization has been stoped sendingme the
> following error:
> step 16: One or more water molecules can not be settled.
> Check for bad contacts and/or reduce the timestep if appropriate.
> Wrote pdb files with previous and current coordinates
> tMPI error: Receive buffer size too small for transmission (in valid comm)
> Abort (core dumped)
> How i can fix it?
> Thanks for your help.
> *MSc. MARIO ANDRÉS RODRÍGUEZ PINEDA*
> *Estudiante Doctorado en Biotecnología*
> *UNAL- MEDELLÍN *
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