TPOT is suitable for implicit model without any solvent ?
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bujianbusan123-alt commented
Hi teacher:
TPOT is suitable for implicit model without any solvent when applied constant potential ?
zoowe commented
Yes. It will work without explicit solvent. The following is the standard input
LSOL = .TRUE.
EB_k = 78.4
LAMBDA_D_K = 3.04
CORE_C = #Number of core electron for each type
TAU = 0
#TPOT
LTPOT = .TRUE.
TPOTMETHOD = 2
TPOTTRUEVACLEVEL = .TRUE.
TPOTVTARGET = 4.44 # 0 V vs SHE
TPOTVDIFF = 0.01
TPOTELECTSTEP = 0.5
TPOTDYNVRATE = .TRUE.
TPOTVRATE = -1
TPOTVRATELIM = 0.05
TPOTGCENERGY = .TRUE.
TPOTGCIONIC = .TRUE.
NELECT = Starting number of electron