Dear members of the AMBER mailing list,
I was searching the documentation and previous entries to the AMBER mailing list, but unfortunately I didn't find a proper explanation for the velocity format in ASCII-formated output.
I chose a separate output in the ASCII format of the velocities of all atoms in my system every picosecond for a total simulation time of a nanosecond.
This worked without any problems, but now I have two questions regarding this output file and its format:
1. Does the output contain the velocities of each atom simulated in x,y,z direction separately? I counted three times the amount of atoms per simulated frame.
2. The velocity unit (
http://ambermd.org/formats.html#netcdf) in AMBER is given in Angstroms per 1/20.455 ps. This means that a velocity output of 1.0 corresponds to a velocity of 20.455 angstroms per picosecond, right ?
I hope that the description of my two questions is sufficiently clear, otherwise I could provide further information.
Thank you for your efforts and your help.
Michael Bley
Institut de Chimie Séparative de Marcoule ICSM
Laboratory for Modelling and Theoretical Chemistry LMCT
BP17171, F-30207 Bagnols-sur-Cèze, France
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Received on Thu Aug 02 2018 - 07:00:02 PDT
