[AMBER] Using Pytraj to read and write velocity files

From: Korey M Reid <koreyr.unr.edu>
Date: Sat, 2 Jun 2018 04:08:03 +0000

Dear all,

I have been able to extract velocity coordinates from a restart file up to know for calculations down the line. However, I have been unsuccessful at reading in velocity netcdf files produced from simulation. Is there a flag that I have been unable to identify such as in cpptraj's usevelascoords? The reason I ask is that I would like to code my analysis in python and I need to slice things in an unexpected way and would like to avoid rerunning some long simulations. As always thank you for your input and time!

With best,

Korey Reid

University of Nevada, Reno

Chemistry Dept.

Emphasis: Energy flow, Barrier conductance accross proteins, entropy meters
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Received on Fri Jun 01 2018 - 21:30:02 PDT
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