[gmx-users] State of Matter

[Justin Lemkul]

On 1/20/20 9:14 AM, Sina Omrani wrote:
> Thank you Christian,
> But my question is more about how to introduce state of the system. Does it
> depend on the temperature and pressure or force field parameters?

Yes, all of them. There is no input parameter that says "this material 
is a solid/liquid/gas." The outcome of the simulation is entirely 
dependent upon the thermodynamic parameters and the quality of the force 
field in simulating the given species under those conditions.

-Justin

> On Mon, 20 Jan 2020 at 15:42, Christian Blau <blau at kth.se> wrote:
>
>> Hi Sina,
>>
>>
>> You can have a look at order parameters of your system like angular
>> distributions, orientations, local densities, etc.
>> with analysis tools like gmx angle, h2order, order.
>>
>>
>> Best,
>>
>> Christian
>>
>> On 2020-01-20 12:02, Sina Omrani wrote:
>>> Hi, I'm new to GROMACS and Molecular Dynamics and I'm sorry if it is a
>>> witless question but how we can specify the state of a component (gas,
>>> liquid or super critical) in MD simulations?
>> --
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-- 
==================================================

Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall

Virginia Tech Department of Biochemistry
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