[gmx-users] Re: Different sets of residues for ensemble fitting and RMSF calculation

Xavier Periole x.periole at chem.rug.nl
Mon Nov 29 15:24:52 CET 2004

Zhenting Gao wrote:

>Hi  Mark and XAvier, 
>    I read your post 'Different sets of residues for ensemble fitting and RMSF calculation'. And I wish that an option to fit and calculate the fluctuations on different set of atoms is introduce in a next version of GROMACS too.
>    At this point, I'd like to know if you have circumvented this problem by turning off the fitting function?
Turning of the fitting within the g_rmsf is supposed to "circumvent"
your problem, considering that you've
fitted the trajectory before. You better compare the two analysis
with/out fitting.



   Xavier Periole - Ph.D.

   Dept. of Biophysical Chemistry / MD Group 
   Univ. of Groningen
   Nijenborgh 4
   9747 AG Groningen
   The Netherlands

   Tel: +31-503634329
   Fax: +31-503634800
   email: x.periole at chem.rug.nl
   web-page: http://md.chem.rug.nl/~periole

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