The MBAR print options are slightly different between pmemd and sander. When using sander, you can use the options: ifmbar, bar_intervall, bar_l_min, bar_l_max, bar_l_incr. When using pmemd, you can use the options ifmbar, bar_intervall, mbar_states, mbar_lambda. It looks like you used the pmemd-like options; this may result in an error when using sander.
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Received on Mon Oct 21 2024 - 06:30:02 PDT
