[gmx-users] Regarding Creating a molecule and fitting it to CHARMM forcefield

[Mark Abraham]

Hi,

See
http://www.gromacs.org/Documentation/How-tos/Steps_to_Perform_a_Simulation

Mark

On Tue, 20 Jun 2017 06:49 Dilip H N <cy16f01.dilip at nitk.edu.in> wrote:

> Hello all,
> I want to create a molecule (methylamine) and want to run  the simulation
> in CHARMM forcefield..
> 1] How can i create the molecule methylamine such tht its residues fit into
> CHARMM forcefield..??
> 2] How do i get its topology/itp for running the simulation..???
> 3] If the required molecule is not there in the specific force filed (say
> CHARMM), than how can i add the desired molecule into the forcefield tht i
> needed with all its information (itp,rtp,etc..)..??
>
> Thank you....
>
>
> --
> With Best Regards,
>
> DILIP.H.N
> Ph.D Student
>
>
>
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