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#36773 - 01/18/18 08:36 AM minimization parameter set
jojokmen Offline
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Registered: 01/02/18
Posts: 13
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.

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#36774 - 01/18/18 11:28 AM Re: minimization parameter set [Re: jojokmen]
rmv Offline

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Registered: 09/17/03
Posts: 8379
Loc: 39 03 48 N, 77 06 54 W
See cons.doc
_________________________
Rick Venable
computational chemist


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