[gmx-users] turning off non-bonded terms

[Justin Lemkul]

On 1/22/19 9:37 AM, Ali Khodayari wrote:
> Dear Users,
>
> Does it make sense if I use rcoulomb = 0 and rvdw = 0 in order to turn off
> non-bonded term calculation during mdrun? If not, is there any
> recommendations?

That does the opposite - setting cutoffs to zero calculates *all* 
nonbonded interactions.

If you want to turn them off, you need to use the free energy settings 
with a lambda state that specifies interactions are off.

-Justin

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Justin A. Lemkul, Ph.D.
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