On Tue, 18 Oct 2016 18:20:34 +0000
"Cockroft, Nicholas T." <cockroft.1.buckeyemail.osu.edu> wrote:
> 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?
Have you had a look into the manual?
icfe = 1, ifsc = 1,
timask1=’:1’, scmask1=’:1’,
timask2=”, scmask2=”,
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Received on Tue Oct 18 2016 - 12:00:02 PDT
