[AMBER] FEW TI and calulation absolute free energy using soft core

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From: Cockroft, Nicholas T. <cockroft.1.buckeyemail.osu.edu>
Date: Tue, 18 Oct 2016 18:20:34 +0000

Hi,

I was wondering if it is possible to use the Free Energy Workflow to calculate absolute binding energies using TI. The syntax of the TI setup input file for the scmask appears to preclude empty masks and absent structures for v1. Is there any workaround or different syntax that can be used to get this to work or is directly running the TI calculations the best option?

Best,

Nick
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Received on Tue Oct 18 2016 - 11:30:02 PDT