[gmx-users] AFM pulling - how to get force-extension curves
baaden at smplinux.de
Wed Jan 23 13:29:44 CET 2002
I am trying to do some AFM pulling with Gromacs.
Basically I think I got it to work correctly, but
I am not able to reproduce the Gromacs output in
I assumed that the forces in the output are calculated
F = k * (v*T - extension)
[or maybe .. (extension - v*T)]
where F is the force in kJ/mol
k the force constant in kJ/(mol*nm) [I used 100]
T is the step (0,1,...)
v is the pull rate in nm/timestep [I used 0.00005]
extension is the distance between fixed reference group and
moving atom in nm
v*T corresponds to the cantilever position, but what is its
initial value ?
As extension I used the distance in z calculated from the xtc-trajectory
using g_dist and the same 2 index groups given for the AFM pulling.
With these values I tried to recalculate the forces, but they are not the
same ! (assuming a fixed constant offset for v*T as origin)
Any idea what I am doing wrong ?
Basically I want to be sure that I calculate the right extension
(the one which is corresponding to the applied force)
Or is there another (easier and foolproof) way to get the force-extension
curve ? (as Gromacs only writes out the forces but not the extension)
Calculated values are from the xtc file with 100000 precision
I did write out every timestep.
Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
mailto:baaden at smplinux.de - ICQ# 11466242 - http://www.marc-baaden.de
FAX/Voice +49 697912 39550 - Tel: +44 1865 275380 or +33 609 843217
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