[gmx-users] Regarding the Pi-Pi and pi-cation interaction
igladich at sissa.it
Thu Oct 30 09:57:13 CET 2014
to the best of my knowledge,
Molecular Dynamics is not the best way to study system stabilized by
Pi-Pi or Pi-Cataion interaction.
However,in MD people usually overpolarized C-C and C-H bonds to
increase the quadrupole interactions, and thus, mimic the Pi-Pi
In conclusion (and in my opinion), you case use MD but be careful and
test your Force field...
On 2014-10-30 05:55, rama david wrote:
> Dear Friends,
> I search the archive to find the answer of my question but I did not
> satisfied answer so I am putting the question in forum.
> One of them is as
> I want to study the MD simulation of Ligand and Receptor that is
> Pi-Pi and pi-cation interaction
> 1. Is it right to say the Pi-Pi and pi-cation interaction can be
> by Molecular dynamics??
> 2. Which force field I have to use ??
> 3. In the analysis tools I found that no direct tools can do this
> How to do this analysis
> I am looking forward for reply.
> With best regards,
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