[gmx-users] turning off non-bonded terms

[Ali Khodayari]

Thank you Justin. 
Kind regards, Ali

-----Original Message-----
From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se
<gromacs.org_gmx-users-bounces at maillist.sys.kth.se> On Behalf Of Justin
Lemkul
Sent: dinsdag 22 januari 2019 15:59
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] turning off non-bonded terms



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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