Well Tempered Metadynamics + Adaptive Biasing Force#12
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…LaDE language update to check if a file exists using -f. Option to print lambda forces (defaults to never printing).
…nstantiated (or if the instantiation is skipped).
…imate can be used.
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Example meta_abf command setup:
"""
enhanced meta_abf
enhanced meta_abf_option log_freq 50000
enhanced meta_abf_option write_restart_freq 1000
enhanced meta_abf_option do_restart true
enhanced meta_abf_option target_site 1
enhanced meta_abf_option do_abf true
enhanced meta_abf_option do_meta true
enhanced meta_abf_option abf_warmup 10
enhanced meta_abf_option n_bins 201
enhanced meta_abf_option meta_bias_mag 0.005
"""
Also included:
+BLaDE language update to check if a file exists using -f.
+Option to print lambda forces (defaults to never printing).