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minimization parameter set
#36773 01/18/18 01:36 PM
Joined: Jan 2018
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J
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hi ,I don't konw how to set the parameter about the''Solvent molecules and counterions were relaxed by energy minimization and allowed to redistribute around the positionally restrained solute (25 kcal mol−1 −2) during 50 ps of molecular dynamics (MD) at constant temperature (300 K) and pressure (1 atm)''in the paper which can be run in NAMD.Especially the 25 kcal mol−1 −2.

Re: minimization parameter set
jojokmen #36774 01/18/18 04:28 PM
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See cons.doc


Rick Venable
computational chemist


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