[gmx-users] SHAKE or LINCS for free energy computations.

hsp85 sfilkin at gmail.com
Wed Sep 18 13:06:11 CEST 2013

Hi everybody!

I have a question about free energy computation.
What algorithm i should use for constraining h-bonds SHAKE or LINCS then i'm
doing free energy computation?
Is any sufficient difference is exist?


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