[phenixbb] phenix.geometry_minimization with amber option

Wei Wang ww2283 at columbia.edu
Wed Mar 11 09:02:53 PDT 2020

Dear all,

I try to use phenix.geometry_minimization with amber option, but when reaching minimization step, the function always crash. If I don’t use amber option, then it’s ok.

The commands I put in was like: 

phenix.geometry_minimization 4phenix_xyz.pdb amber.use_amber=true amber.topology_file_name=4amber_xyz.prmtop amber.coordinate_file_name=4amber_xyz.rst7 amber.order_file_name=4amber_xyz.order

I tried both 1.17 stable and latest overnight build. Please share your advice, thx!

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