[gmx-users] g_velacc -mol
David van der Spoel
spoel at xray.bmc.uu.se
Wed Apr 20 19:30:08 CEST 2011
On 2011-04-20 18.30, Luis Martins wrote:
> I'm a recent gromacs user and right now I'm starting to calculate
> velocity autocorrelation functions for a pure compound, using g_velacc.
> I'd like to know something more about the properties and consequences of
> the option -mol and what exactly the program does if the option is not
> included. I'm trying to obtain velocity autocorrelation functions for
> pure water for testing purposes and when the option -mol is included the
> system returns the message "core dumped".
> Luis Martins
Even if you have a correct index file?
Try g_velacc -h
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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