[gmx-developers] SHAKE / LINCS crash

["Pablo García Risueño"]

Dear Gromacs developers

My name is Pablo G. Risueño, I am a postdoc researcher at the Humboldt
University of Berlin. I am currently working with some colleagues in the
development of new constrained MD schemes.

A few years ago I had a conversation with prof. B. Hess, where he told me
that both SHAKE and LINCS can make a MD simulation to crash (specially for
large systems with many time steps). We would like to analyse the problem,
so we would like to have some example(s) of simulation where such crash
happens. We would need the Gromacs input file, and the
coordinates/velocities files at the step before the crashing. May anybody
help us?

Thank you very much in advance. Best regards.


--

Dr. Pablo García Risueño

Institut für Physik und IRIS Adlershof, Humboldt Universität zu Berlin,
Zum Großen Windkanal 6, 12489 Berlin, Germany

Tel. +49 030 209366369