[gmx-users] Re: Fast exchanges for REMD

DX "%-20.2f",$t); and it works just fine. Like I said the trajectories look fine, but I'm not really sure if it's actually correct that way. I would be happy if anyone would like to discuss this :) Cheers, Andi Am 24.09.2012 08:49, schrieb Andreas Zink: Dear all

[gmx-users] Fast exchanges for REMD

Dear all, I've done some REMD simulations using a quite high exchange attempt frequency (10 attempts per ps) as proposed by Sindhikara et al. ("Exchange Often and Properly in Replica Exchange Molecular Dynamics",J. Chem. Theory Comput. 2010, 6, 2804–2808 ). Unfortunately, I have now recognized

[gmx-users] concatenate log files

Hi, what is the easiest way to concatenate .log files? Is there a tool like trjcat for trajectory files? Or do I have to do it by hand? I recently had to restart a REMD simulation from checkpoint files after it crashed. I did not use the append option and now have two log files for each repl