Hi,
Recently, I'm learning how to use tleap to add a water box to the reaction system and counter ions to complete the model system within the Amber software. For my system, it is negatively charged, so I want to add Na+ to counter it. I found that the water box and ions can be added successfully. However, when the saveamberparm command is executed, the profiles *.prmtop and *.inpcrd cannot be saved. When I delete the Addions command, the profiles can be saved. I did not find the problem with my input file. Would you please so kind to help me out? Attached profiles water+Na.zip is the input files. I am looking forward to your reply.
Best wishes and stay safe.
Fangfang Ma
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Received on Sat Apr 10 2021 - 19:00:01 PDT
