[gmx-users] Free energy of solvation's .mdp of peptide

[maggin]

Hi, if I want to calculate the free energy of solvation of peptide, because
both van der Waals and Coulombic interactions are important for peptide

so I set couple-lambda0 = none  
           couple-lambda1 = vdw-q

is it right?

or it's better to choose wo-stage approach to do this work:

van der Waals coupling:

     sc-alpha          = 0.5     ; use soft-core for LJ (de)coupling
     sc-sigma          = 0.3
     sc-power          = 1
     couple-moltype    = peptide
     couple-intramol   = no
     couple-lambda0    = none    ; non-interacting dummy in state A
     couple-lambda1    = vdw     ; only vdW terms on in state B
Coulombic coupling:

     sc-alpha          = 0       ; soft-core during (dis)charging can be
unstable!
     sc-sigma          = 0
     couple-moltype    = peptide
     couple-intramol   = no
     couple-lambda0    = vdw     ; only vdW terms in state A (the previous
state B is now A)
     couple-lambda1    = vdw-q   ; all nonbonded interactions are on in
state B

Thank you very much!

maggin






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