[gmx-users] LR electrostatics in single point energy calculations

[Justin Lemkul]

On 1/15/14, 4:18 PM, rajat desikan wrote:
> Hi Justin,
> Thanks for the reply. So, must I use a separate .mdp file with infinite cutoffs
> for both vdw and coulomb to get all the LR interactions correctly? Can you give
> me specific pointers about the settings?
>

Infinite cutoffs, zero steps, don't use constraints (so the coordinates don't 
change), then follow 
http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy.

-Justin

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Justin A. Lemkul, Ph.D.
Postdoctoral Fellow

Department of Pharmaceutical Sciences
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jalemkul at outerbanks.umaryland.edu | (410) 706-7441

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