Hi,
I have recently experimented with GaMD in Amber18. When using only total potential energy boosting, the EGAMD_BOOST reached approx. 6. However, when I switched to dual boosting, the EGAMD_BOOST values reached extreme values in hundreds (600+). I understand, dual should be "more accelerated", but I cannot tell if these values are valid or not. I set the sigma parameters to default (6.0) for the start. My system is a non-membrane protein in explicit water, with multiple copies of ligands. I later tried the reweighting using latest PyReweighting and I got some overflow errors and the "Effective acceleration factor with Gaussian approximation: inf".
I have no prior experience with GaMD (only the available tutorials) so I am not sure if I should be worried or I need to modify something/use different settings or the results are as they should be?
Thank you for the help.
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