[gmx-users] MSD again

[Lars Poulsen]

Hi Xavier,

Thanks for the comments. The large jump on the curve from g_msd seems to be a real jump, and not due to pbc. It was every useful to learn about the -trestart flag in g_msd. I'm not sure what -mol does. I keep getting a Segmentation Fault, when I use it.

Surprisingly, using multiple time origins in both g_analyze and g_msd doesn't give completely identical curves. I have to check if I'm doing something wrong. Thanks again,

Best regards,
Lars 

----- Original Message ----- 
From: "Periole Xavier" <periole at inka.mssm.edu>
To: "Lars Poulsen" <lpoulsen at chem.au.dk>; <gmx-users at gromacs.org>
Sent: Tuesday, February 12, 2002 11:56 PM
Subject: Re: [gmx-users] MSD again


> 
> 
> Re-Hi Lars,
> 
> I re-looked at the curve you obtained from the g_msd, it's kind of
> strange the transitions you have. Did you remove the pbc in your
> system ??? If you were using them of course.
> 
> Xavier
> 
> 
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