Reparametrization of .str (param penalty > 100) File from CGenFF for Ligand Simulation in GROMACS
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4 weeks ago

Having trouble with reparametrization of my ligand's .str file from CGenFF. The param penalty is > 100, so I attempted to use ffparam for reparametrization. However, I encountered a 'segmentation fault (core dumped)' error when installing ffparam-gui tried all the way to install but getting same error. I then looked for alternative tools and found ffTk in VMD. In the second step of ffTk, which asks for the QM output file for Opt.Geometry, what should I input? Thanks for your help!

Simulation CGenFF Gromacs VMD • 160 views
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