On Mon, May 07, 2018, David Wifling wrote:
>
> we bought Amber18 to perform TI (thermodynamic integration) calculations on
> GPUs. I built a ligand-receptor-membrane system with Charmm 36 parameters
> (charmm gui). Normal MD simulations with semi-isotropic pressure scaling are
> working well, but when trying to perform thermodynamic integration using the
> same input files, an error is given, saying that neither charmm force field
> is allowed nor semi-isotropic pressure scaling. Will there be a fix to the
> TI implementation in the near future?
Just a placeholder note: several developers are looking into what would
be required to extend the TI capability to include the features you
mention. We don't yet know the answer to your question about the
timing of fixes.
Thanks again for bringing up this issue.
....regards...dac
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Received on Wed May 09 2018 - 07:30:05 PDT
