[gmx-developers] g_rmsf problem

[Marc Ceruso]

Hi-

Did you remove the PBC from your trajectory?

marco


On Wed, 17 Sep 2003, TAPO (Thomas Agersten Poulsen) wrote:

> Dear list,
>
> 	I have the following 2 problems using g_rmsf -oq to put RMDs of
> C_alphas as B-factors in a PBD file:
>
> 1) On a 10ns trajectory the C_alpha atoms are displaced right out of the
> box! This happens when using -b 0 -e 10000 or -b 0 -e 9000, but not using -b
> 0 -e 1000 or -b 0 -e 2000.
>
> 2) The -q some.pdb -oq some_other does not seem to work. The original
> B-factors in some.pdb are copied unchanged to some_other.pdb.
>
> Hope somebody can help.
> Best regards
> Thomas
>
>
> Thomas A. Poulsen (TAPo)
> Novozymes A/S
> 1US.24
> DK-2880 Bagsværd
> +45 44 42 27 23
>
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.
>