Re: [phenixbb] phenix.geometry_minimization with amber option

Wei This is currently broken but I'm working on it. Cheers Nigel --- Nigel W. Moriarty Building 33R0349, Molecular Biophysics and Integrated Bioimaging Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov On Wed, Mar 11, 2020 at 9:03 AM Wei Wang wrote:

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! Wei

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