Can I compute the single-point energy of protein like this ? #73
Description
Dear developer, recently I want to compute protein energy in gas phase. I use following command:
./ai2bmd --prot-file TRP --preprocess-dir TRP_preprocessed --preeq-steps 0 --max-cyc 0 --sim-steps 0 --record-per-steps 1 --no-solvent --temp-k 0 --log TRP_log --device-strategy large-molecule
is my computational process wrong, I find the energy of snapshot is so large?
