[gmx-users] (no subject)

Dallas Warren dallas.warren at monash.edu
Sun Feb 10 22:39:21 CET 2019


FFs are located in the share/gromacs/top directory.  If you have your own
FF that isn't included in the distribution with GROMACS, you can either add
it to that directory, or have the FF directory within the directory you run
the simulation.  Then you simply refer the links in your topology files to
that location.

Or are you asking how you can solvate your molecule within ethanol, so you
have it located in an ethanol solution, then run the simulation?  See

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

On Sat, 9 Feb 2019 at 05:30, Satya Ranjan Sahoo <satyasahoo359 at gmail.com>

> Sir,
> Can anyone suggest how I can use ethanol force field to solvate and run MD
> for my molecule. Please help.
> On Thu 31 Jan, 2019, 10:48 AM Satya Ranjan Sahoo <satyasahoo359 at gmail.com
> wrote:
> > Sir,
> > I am a beginner to GROMACS. I was unable to understand how to create all
> > the ions.mdp , md.mdp , mout.mdp , minim.mdp , newbox.mdp , npt.mdp ,
> > nvt.mdp , porse.itp , topol.top input files for molecular simulation of
> my
> > molecule. Please teach me how can I generate or create all the above
> > mentioned input files for my molecule.
> >
> --
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