[gmx-users] Getting the constraint force from the LINCS algorith
tom.kirchner at strath.ac.uk
Thu Nov 1 09:56:19 CET 2012
Dear Gromacs user,
This question is directed foremost on Berk Hess, but it may be
interesting also for other users.
Berk Hess evaluated the force between two ions separated by the LINCS
algorithm (Berk Hess et al "Osmotic coefficients of atomistic NaCl force
My question is, how did he do this? g_energy is not able to provide me
with this output. Searching the mailing list, the web and the manual
gave me no result.
I know there are other methods to constrain the distance between two
ions (shake, bonds etc.) but as the LINCS algorithm is effective in
keeping the distance on the ions, I would like to use that.
Many thanks in advance,
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