[gmx-users] positive potential energy

[Mark Abraham]

Hi,

On Thu, Jun 22, 2017 at 11:30 AM Emran Heshmati <compbioph at gmail.com> wrote:

> Hi all
> I run two simulations on a 16 aa peptide under the same conditions
> (forcefield, simulation duration, ...) except the solvent in one of
> the simulations was TFE instead of water. The potential energy in the TFE
> containing system was positive (about 140000 Kj/mol), while in water
> containing system was negative (about -70000 Kj/mol). Is it normal? or some
> kind of error has occurred?
>

Seems normal. Models are typically not parameterized to have meaningful
total energies (but the differences and gradients are useful).

Mark


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