[gmx-users] General questions
k.a.feenstra at chem.rug.nl
Mon Dec 17 10:38:57 CET 2001
David van der Spoel wrote:
> On Fri, 14 Dec 2001, Marc Baaden wrote:
> >Here some things under the topic "What I often wondered about,
> >but never actually asked anybody" ...
> >- is there a way of estimating the size of XTC and TRR, .. files ?
> > given that number of atoms and frequency of writing is known or
> > can be retrieved from the mdp file
> trr = 12*natoms*(nsteps/nstxout+nsteps/nstvout+nsteps/nstfout)
> xtc = 4*natoms*nsteps/nstxout
Is exact for trr, and approximate for xtc (since xtc is compressed).
> >- is there an easy way of calculating the closest distance in any
> > of the 3 directions x,y and z of a molecule to its periodic
> > images when using pbc
> No, but it would be useful.
Actually, there is: 'g_mindist -pi' will do that for you.
| | Anton Feenstra Dept. of Biophysical Chemistry |
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