[gmx-users] g_cluster -nofit
feenstra at chem.vu.nl
Wed Feb 19 10:03:09 CET 2003
Anton Feenstra wrote:
> I want to fit on a one group and calculate rms for another group in
> g_cluster. The way to do this is, first fit with trjconv, then run
> g_cluster -nofit on the 'fitted' trajectory. However, in my output
> to clusters.pdb the fitting groups are not all on top of each other.
> I checked with 'trjconv -f fit.xtc -o fit.pdb -dt 100' and the fitted
> trajectory is in fact fitted. Any idea's here?
I've checked the source, the problem is -nofit only turns off the rotational
fitting, it still does the translational fit (i.e. reset_x). Fix is in cvs.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "Check Your Input" (D. Van Der Spoel) |
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