QM/MM Surface Hoping

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Arnab Roy

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Jul 31, 2024, 2:38:19 AM7/31/24

to Newton-X

Hello,

I want to do QM/MM surface hoping with explicit solvent effect. I have already interfaced NewtonX with Columbus. Now what should I do, to do the MM part? Is it Tinker?

How to interface it with NewtonX ? Please can anybody give me step by step guide and help me how to give the path in bashrc for tinker?

Anna U

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Jul 31, 2024, 10:26:21 AM7/31/24

to Newton-X

Hi,

NewtonX has a quite detailed tutorial which you can find on their website (https://newtonx.org/documentation-tutorials/).

Tinker is the only MM-program it works with (as far as I know).

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