Claus Valka wrote:
Hello,
3rd question: Which is the difference between the
S(hort)R(ange) LJ and LJ 1-4? For me the short range
interactions are the 1-4LJ, yet it seems that this is
not the case.
GROMACS uses twin-range cutoffs (see manual), so LJ-SR is inside the
shorter cutoff, and LJ-LR is outside.
4th question: I want after 1,45*σ till
2,33*σ to use the cubic spline in such a way that
the LJ potential will go smoothly to zero at
2,33σ. If I use the biggest σ I have, then
in the mdp file rvdw-switch=5.56 and rvdw=8.9. Between
these two values does the cubic spline work as a
switch function using vdw-type = Switch ?
Please find a way to describe your problem with plain ASCII text.
5th question: Given the above if I use vdw-type
=Cut-off and rvdw=8.9 then gromacs will use cubic
spline till the LJ will reach zero for a value greater
than 8.9, yet to me uknown? If this is not the case
how LJ goes to zero with this option?
I don't understand what you're asking.
6th question: If I want to use a quintic spline
between 1,45*σ till 2,33*σ(cut-off value)
for the different combination of atoms(they have
different ε and σ), then should I use a
tabulated potential? And if I do that which will be
the meaning of cutoffs in the mdp file as I would like
them to be different for each of the different types
of atoms I have? Can I use different cut-offs for the
different types of atoms I have?
The cut-offs are a system-wide property.
Mark
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