[AMBER] Thermodynamic integration/switch off/on cloumbic and vdw interactions

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From: Khabiri, Morteza <khabiri.med.umich.edu>
Date: Fri, 6 Oct 2017 18:05:54 +0000

Hi all,

I am currently using pmemd for ti calculation. I would like to dissect the vdw and coulombic interactions during transition process. I would like to kno, is it possible to perform an alchemical transition in Amber by switching on/off bonded, vdw and coulombic interactions separately?

Thanks

Morteza
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Received on Fri Oct 06 2017 - 11:30:04 PDT