[gmx-users] control parameter on the Lennard-Jones interactions
omkantnirala92 at gmail.com
Fri May 17 09:56:10 CEST 2019
I have protein MD simulation file I want to find out protein water rdf with
coordination number. Can anyone help regarding this?
On Thu, May 16, 2019, 10:55 <battistia at libero.it> wrote:
> Dear gromacs members,
> I would ask you if in gromacs is possible to add a control parameter on
> the Lennard-Jones interactions.
> For example we have two atoms A and B and the corresponding parameters;
> sigma(A), eps(A), sigma(B), esp(B); then for the A-B interactions we have
> the parameters obtained with the Lorentz-Berthelot or with the geometrical
> I would like to have a standard interaction between A or B with the other
> atoms of the system. In the same time I would like to add a control
> parameter C on the interaction between A and B to have the following
> Is it possible? How can I manage this calculation?
> Many thanks,
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