Hi,
One can vary PME parameters for electrostatics at approximately constant
accuracy by scaling the Fourier grid spacing and short-range cutoff by the
same factor. (This is what mdrun does during PME tuning.) So you can use
rcoulomb = 1.0 and spacing scaled accordingly.
In GROMACS 2016, the Verl
Hi gmx-users,
I have a question regarding the correct treatment of cut-offs for
amber99sb-ildn in relative free binding energy calculations, using the
verlet scheme. Many articles seem to use a 1.2 nm cutoff for coulomb
interactions and a vdw interaction switched off between 0.9 and 1 nm (for
inst
