double k = 1000;
int64_t seed = 93471803;
- params.dimParams.emplace_back(convFactor, k, params.beta);
+ params.dimParams.push_back(DimParams::pullDimParams(convFactor, k, params.beta));
AwhParams& awhParams = params.awhParams;
* In taking this deviation we lose a lot of precision, so we should
* compare against k*max(coord) instead of the instantaneous force.
*/
- const double kCoordMax = bias.dimParams()[0].k * coordMaxValue;
+ const double kCoordMax = bias.dimParams()[0].pullDimParams().k * coordMaxValue;
constexpr int ulpTol = 10;