[AMBER] Amber 18 Thermodynamic integration question

From: David Wifling <d-wif.gmx.de>
Date: Mon, 7 May 2018 21:27:18 +0200



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?


Kind regards,


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Received on Mon May 07 2018 - 12:30:02 PDT
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