[gmx-users] file too big?
spoel at xray.bmc.uu.se
Mon Apr 21 20:46:02 CEST 2003
On Mon, 2003-04-21 at 20:28, K.A. Feenstra wrote:
> SANTINI sebastien wrote:
> > Hi all,
> > i have a 3Go file.trr
> Write .xtc files and/or leave out solvent, and/or leave out velocities
> and/or forces, and/or write less often, and/or split your simulation into
> smaller parts.
> Unless you have very specific things you want to look at you *never* need:
> * more than 1 frame/ps;
> * solvent;
> * full-precision coordinates;
> * velocities;
> * forces.
Not everyone is simulating proteins in water... For many things you do
need to save more often. Even for proteins, if you'd want to study order
parameters, you need to save like every 100 fs.
Dr. David van der Spoel, Dept. of Cell and Molecular Biology
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://xray.bmc.uu.se/~spoel
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