[gmx-users] Zero LJ energies during Free energy perturbation

bipin singh bipinelmat at gmail.com
Fri Feb 7 15:13:39 CET 2014

Hello All,

Using a B state topology in mdp file, I have switched off the vdw and
coulombic terms of a single atom in a molecule (H atom in CH3OH). I have
tried to see how the LJ energies (between CH3OH and solvent) changes during
the transformation (from lambda=0 to lambda=1) but I get zero values at
both the lambda point (0 and 1) for both the LJ-SR and LJ-14 terms for
CH3OH and solvent LJ interaction.

I have used PME and cut-off for coulomb and vdw respectively in my mdp file.


*-------------------- Thanks and Regards,Bipin Singh*

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