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

Mohsen Ramezanpour ramezanpour.mohsen at gmail.com
Thu Sep 8 01:47:11 CEST 2016

Dear gromacs users,

Force field parameters are not usually parametrized for high pressures and

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


*Rewards work better than punishment ...*

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