[gmx-users] new features in 3.2 ?
mbx0009 at yahoo.com
Thu Feb 5 16:41:01 CET 2004
I got some questions about new features in version 3.2.
1) In the code I saw some boolean variables that sound
as if continuum electrostatics/implicit solvent were available
in gromacs now, is this the case ?
2) in previous mails in this list the developers talked
about some efforts to implement the calculation of
electrostatic LR interaction energies (i.e. calculate the
long range contribution to the interaction energy between
two energy groups), at what stage are these efforts ?
3) I'd like to know the exact meaning of the parameter
In the docu it says:
"Extension of the non-bonded potential lookup tables beyond the
largest cut-off distance"
To which of the Coulomb/VdW + cutoff/shift/switch/PME
combinations does this apply (it cannot apply, e.g., to
shift because here this value is already determined to be
rlist-rcoulomb(or rvdw), is it not ?)
thanks in adv. for any answers!
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