[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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