hello out there,
i'm trying to simulate a receptor ligand system in order to extract
intermolecular non-bonded interaction energies (vdw/coulomb) and apply
the linear interaction energy model.
which parameter settings do you recommend for highly accurate results?
up to now, i had chosen (copied
Hi Vedat,
If I understand it correctly, you're trying to calculate the free energy of
binding using the LIE method. Then keep in mind that LIE is an approximate
method, and that any accuracy you're trying to achieve is going to be limited
by the approximations of LIE.
Your 'primary
On 31/03/2010 9:15 PM, vedat durmaz wrote:
hello out there,
i'm trying to simulate a receptor ligand system in order to extract
intermolecular non-bonded interaction energies (vdw/coulomb) and apply
the linear interaction energy model.
Agreed on Sander's point, here.
which parameter
Mark Abraham schrieb:
On 31/03/2010 11:44 PM, vedat durmaz wrote:
thanks to both of you for your helpful hints. actually, i'm not using
the LIE method as available with the gromacs package, but planning to
implement the model myself using energies from gromacs runs.
Sure... it's still only
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