On 4/13/18 6:26 AM, rose rahmani wrote:
Hello,
I use AMBER force field.
So, how about periodic structures? like inorganic nanosheet and nanotubes?
One would never attempt to do parametrization directly on a full,
periodic structure, largely because (1) it's not possible/practical and
(2)
Hello,
I use AMBER force field.
So, how about periodic structures? like inorganic nanosheet and nanotubes?
Thank you so much
On Fri, 13 Apr 2018, 14:50 Paul bauer, wrote:
> Hello,
>
> this depends on the force field you are using. Some of them use
> parameters from a
Hello,
this depends on the force field you are using. Some of them use
parameters from a QM optimization and partial charge calculation.
But even then you need to be careful that the results from the QM are
not just random numbers :)
But I'm not sure myself how I would tackle something like
On Fri, 13 Apr 2018, 14:35 Paul bauer, wrote:
> Hello,
>
> I would recommend that you check relevant publications for the
> simulation of magnetite if people have tried to simulate it in solvent.
> I could not find anything during a short search, but maybe you'll be
>
Hello,
I would recommend that you check relevant publications for the
simulation of magnetite if people have tried to simulate it in solvent.
I could not find anything during a short search, but maybe you'll be
more successful. :)
If there are no published parameters in the literature you will
Dear gromacs users,
I want to simulate a protein in different concentration of Fe3O4.
How to obtain force field parameters of Fe3O4?
Any help will highly be appreciated.
Best,
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