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

[Zhenting Gao]

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?


Yours sincerely, 
Zhenting Gao 
zhentg at 163.com 
2004-11-29  
------------------------------------ 
Drug Discovery and Design Center, 
Shanghai Institute of Materia Medica, 
Chinese Academy of Science 
P.R.China 
http://www.dddc.ac.cn/group/zhentg.htm