[gmx-users] Getting the constraint force from the LINCS algorith

Tom Kirchner 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,

Tom Kirchner

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