[gmx-users] Decoupling of Coul. and LJ separately in free energy calculation

Eudes Fileti fileti at ufabc.edu.br
Sun Dec 27 22:13:43 CET 2009

Dear GMX users,
it is recommended the use of two-step procedure
for decoupling the solute from the solvent in hydration
free energy calculation: first decreasing the charges in the solute, without
soft core,
and after that, the same procedure is used for the LJ interactions.

In version Gromacs 4, how can I do this by using the
options couple-moltype(lambda0,lambda1,intramol)?
I'm unsure about the use of these options for this purpose.
Eudes Eterno Fileti
Centro de Ciências Naturais e Humanas
Universidade Federal do ABC — CCNH
Av. dos Estados, 5001
Santo André - SP - Brasil
CEP 09210-971
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