[gmx-users] high pressure and temperatures: force field parameters

[Sotirios Dionysios I. Papadatos]

I am not aware on your question per se, but just to give you food for thought. Force fields are not based on real values of let's say force constants. You can't produce for example 'plasma' at least with the default ff, if you overheat. So it not a matter of a ff not being accurate for high values of T or P, rather than a ff is made to reproduce - simulate the physical properties of a system as close as possible to real life conditions. Now, if you are interested in simulating on such high values, you should search if there is a literature on how to simulate in such environments specifically.

________________________________
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of Mohsen Ramezanpour <ramezanpour.mohsen at gmail.com>
Sent: Thursday, September 8, 2016 2:47:07 AM
To: Discussion list for GROMACS users
Subject: [gmx-users] high pressure and temperatures: force field parameters

Dear gromacs users,

Force field parameters are not usually parametrized for high pressures and
temperatures.

say for P=500 bar! or for T=500 K

Although we can do simulations, but we cannot trust on the results.

Is there any maximum (or range ) defined somewhere in the literature (which
I am not aware of) we should not go further in simulations?
I searched but I did not get any good answer for it.

The best way would be to check the force field validity by comparing the
simulations (with that FF) in desired high T and P with some available
experimental data, even if these systems are not the same with what you are
interested in. If they are valid, so, we might do predictions for our
system of interest in those T and P range. Well, this also can be argued,
because, the force field might not work properly for our specific molecules
in question.

Please let me know your opinion

Thanks in advance

Cheers
Mohsen


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