[GaMD-discuss] Unexpected large Boost-Energy-Dihedral

[Mehrnoosh K. H. <meh...@jh...>]

Dear GaMD developer,

Although I am using Amber22 for my simulations with PPI-GaMD-Dual, I get sharp changes in the dihedral energies, no matter if irest=1 or irest=0, and it leads to unexpectedly large Boost-Energy-Dihedral (the 8th column) in my gamd.log files. Since you mentioned in the manual that this bug is already solved in Amber20, I don't expect to face it using Amber22. I get reasonable values for the Boost-Energy-Potential (the 7th column). Do you have any idea if it is the bug or there might be something wrong with my setting?

Thanks for your time.

Best regards,
Hazrati

--Mehrnoosh Hazrati, Ph.D. | Czech Academy of SciencesAssociate ScientistE-mail: meh...@jh...