[gmx-users] Regarding the forcefield, topology..

[Dallas Warren]

1 and 2 are for you to research and decide.  Do a literature search
for simulation of those molecules, see what others have done etc.

Re 3) http://www.gromacs.org/Documentation/Terminology/Force_Fields#Usage
Catch ya,

Dr. Dallas Warren
Drug Delivery, Disposition and Dynamics
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3052
dallas.warren at monash.edu
---------------------------------
When the only tool you own is a hammer, every problem begins to resemble a nail.


On 9 June 2017 at 15:12, Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:
> Hello,
> 1] I want to simulate molecules as Methylamine(CH3NH2),Dimethylamine((CH3)2NH),
> Trimethylamine((CH3)3N), TrimethylamineN-oxide((CH3)3NO-).
> Can anybody suggest me the right forcefield in gromacs for these
> molecules....in which forcefield is this available along with its residues..
> 2] Are the forcefields for all these molecules available in the same
> forcefield..?
> 3] and thn i want to simulate an aminoacid with the above molecules...how
> can i simulate if the aminoacid and the above said molecules are in
> different forcefields..??
>
> Thank you
>
> --
> With Best Regards,
>
> DILIP.H.N
> Ph.D Student
>
>
>
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