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 st
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 an algorithm that generate
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.
be that as it may, one thing remained unclear (see below please).
Mark Abraham schrieb:
> On 3
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 settings
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 literature
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 f
6 matches
Mail list logo
