[gmx-users] General questions

David van der Spoel spoel at xray.bmc.uu.se
Fri Dec 14 20:56:47 CET 2001

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 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. 

Groeten, David.
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel

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