[gmx-users] Easiest way to calculate the POTENTIAL ENERGY of a single isolated chain in GROMACS

[Justin Lemkul]

On 3/12/18 9:37 AM, sanjeet kumar singh ch16d012 wrote:
> Hello list,
>            Can anyone please tell me about how can i calculate the POTENTIAL
> ENERGY of a single isolated chain in the most easiest way in GROMACS.

Generate a topology, .tpr, and use mdrun -rerun to evaluate the energy 
of a given configuration in a non-periodic system.

-Justin

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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

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