[gmx-users] Does afm influence other groups?

Robert Vacha vachr9am at port.kolej.mff.cuni.cz
Tue Jan 13 00:16:01 CET 2004


Hi all,
  Does connecting of two groups by "afm pull code" influence other groups or is there something wrong with my simulation?
  I have a  simple simulation using AFM pull code in version 3.2.0beta and also 3.1.5_prep1. 
My simulation consists of 4 atoms    
1SOL     KR    1   0.697   0.647  15.809   
2SOL     KR    2   0.697   0.647  15.282 
3DRG     AR    3   0.697   0.647  20.000
4DRG     AR    4   0.697   0.647  10.000 
in normal NVE simulation withnout afm pull argons stay(cut off =1nm) and kryptons oscilate in Lennard-Jones potential. 
But, if I connect my two argons by afm, the other group-kryptons- stays and does not move.
                             
Thanks in advance,

Robert Vacha

ps: afm parameters are
runtype                = afm 
reftype                 = com_t0 
reflag                   = 1 

3.2.0beta
pulldim                  = N N Y 
afm_rate1                = 0.000001 
afm_k1                   = 50000 
afm_dir1                 = 0.0 0.0 1.0 
afm_init1                = 0.0 0.0 10.0 

3.1.5_prep1
direction               = 0.0 0.0 1.0 
pullrate                 = 0.00000000000001 
forceconstant        = 5000 





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