[gmx-users] g_disre

David spoel at xray.bmc.uu.se
Mon Jul 8 12:54:02 CEST 2002

On Mon, 2002-07-08 at 11:02, Thomas Huber wrote:
> Hallo gmx-users,
> I tried to compute the violations of distance restraints.
> g_disre should be the right for doing it. starting g_disre it produce
> a memory access error. is this problem known?
> I want to watch spezific distances between two atoms along the
> simulationtime of the trajectory. How can I do this?
For this you can use g_mindist. If you want the r^-6 weighting etc. you
need g_disre. Right now this is severely broken, but I'm in the process
of fixing it. 

> ¯`'·.¸¸.·'´¯`·-> PYRO <-·´¯`'·.¸¸.·'´¯
> GS/AT dx H s-:- !g p?(6) au+ a- w@ !v(---) C++(+) UL++ P+ L+(++) 3 E+@ N+ K- W+(---) -po+ Y+ t+@ 5- j- R+++ G+ tv--(++) b+ D+@ B? e*>+++ u**@ h! f? r--(---) !n y+
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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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