Re: [AMBER] How long should a NPT equilibrium take in QM/MM MD?

From: David Case <>
Date: Tue, 13 Nov 2018 01:22:17 +0000

On Mon, Nov 12, 2018, David Case wrote:
>Another idea, that depends somewhat on the chemistry of your QM region:
>put restraints on that region (with ntr=1), and run a pure MM NPT
>equilibration. The QM region won't much (much), so deficiencies in the
                                    ^^^^^ move(!)
>MM description of it won't matter. You can then afford many nanoseconds
>to get the MM region well-equilibrated.
>After that, go back to QM/MM, removing the restraints.

Apologies for the crumpled syntax....dac

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Received on Mon Nov 12 2018 - 17:30:03 PST
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