[gmx-users] Free energy calculation and Electrostatic calculation

Yuhua Song yhsong at ccb.wustl.edu
Thu Oct 28 18:08:37 CEST 2004

Dear Gromacs users:

When I use the PME method to calculate electrostatic while handling free
energy issue, it shows the warning information that " lattice contribution
to the free energy not calculated", but with cut-off electrostatic
calculation, we all know that it will cause the artifact especially for ion
binding protein cases.

Now the situation for Gromacs is: PME is not suitable for free energy
calculation, cut off will cause the artifact for electrostatic calculation.
So, there is better way to calculate the free energy without using cut off
for electrostatic calculation in Gromacs?

Thank you very much,


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