From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Fri Oct 19 2018 - 14:08:18 CDT
Yeah, that sounds about right. Where in your configuration files are you specifying a thermostat? There are some lines about langevinTemp, but you explicitly turned off the thermostat, and there isn't another one, so NAMD is right to give you an error.
-Josh
On 2018-10-19 13:04:27-06:00 owner-namd-l_at_ks.uiuc.edu wrote:
hi all,
i want to perform fep simulation in the vaccum for a drug inorder to comprasion with solvated state but after few seconds an error appears in the terminal about ensemble that says Alchemical FEP can be performed only in constant temperature simulations.
i puted config files below:
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