[gmx-users] Regarding the Pi-Pi and pi-cation interaction
ramadavidgroup at gmail.com
Thu Oct 30 12:54:28 CET 2014
Thank you. I also think what you are saying that is right.
I will also goes through the article. Thank you for article
I actually run the system with simple Gromos96 5316 FF and amber 03 ff. I
dont think it will
On Thu, Oct 30, 2014 at 2:27 PM, Ivan Gladich <igladich at sissa.it> wrote:
> 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 interaction
> 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 get
>> 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 stabilize
>> Pi-Pi and pi-cation interaction
>> 1. Is it right to say the Pi-Pi and pi-cation interaction can be studied
>> 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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