/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2020, by the GROMACS development team, led by
+ * Copyright (c) 2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
const GromppMtsOpts mtsOpts = simpleMtsOpts();
t_inputrec ir;
- ir.coulombtype = eelPME;
+ ir.coulombtype = CoulombInteractionType::Pme;
setAndCheckMtsLevels(mtsOpts, &ir, 1);
}
}
else if (parameterName == "nstdhdl")
{
- ir_.efep = efepYES;
+ ir_.efep = FreeEnergyPerturbationType::Yes;
ir_.fepvals->nstdhdl = interval;
}
else
const GromppMtsOpts mtsOpts = simpleMtsOpts();
t_inputrec ir;
- ir.eI = eiBD;
+ ir.eI = IntegrationAlgorithm::BD;
setAndCheckMtsLevels(mtsOpts, &ir, 1);
}