On Tue, Nov 19, 2013, Mo Chen wrote:
>
> I would like to run an MD simulation, during which the nonbond interaction
> energy between certain atoms are turned off. I would assume perhaps the
> specified atoms can be masked some way, but I have not been able to find
> much detailed information about this. May I ask how this can be achieved?
> Is there a similar function as the BLOCK function in CHARMM?
We don't offer explicit support for such things. Hacking the non-bonded
exlusion list ought to do the trick, but you'd have to expect to take some
time in (first) understanding how to do that; and (second) doing some careful
checks to make sure you are getting what you want.
...dac
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Received on Thu Nov 21 2013 - 05:00:02 PST
