Thank you this worked and my simulations are now running. This was helpful but it is in no way clear in the manual that these options should be used as it specifically states that they are deprecated and will not work. Should this not be updated for future users to not run into the same problem?
Thanks,
Charlie
________________________________
From: Timothy Giese <giese025.rutgers.edu>
Sent: Monday, October 21, 2024 2:15 PM
To: Charlie Holdship <cjh2g17.soton.ac.uk>; AMBER Mailing List <amber.ambermd.org>
Subject: Re: [AMBER] MBAR options causing error in reading namelist cntrl
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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 - 07:30:01 PDT
