Dear Francisco:
1. gromacs already has an spce.itp file. Try using that one directly
and see if your answer changes. If it does, then one file is in error.
2. the density of spc/e is not 1g/cc. First thing, you should try to
reproduce an RDF from the literature for which you use exactly the
Dear users,
Since I'm new to MD, I coded SPC/E water in the NVT emsemble.
Basic ingredients:
(1) Number of water molecules N=216
(2) Mass of O = 16
Mass of H = 1
(3) Box density (Periodic Boundary Condition) is exactly 1g/cc (L
=18.6205 Angstrom)
(4) SPC/E LJ parameters from Berendse
Dear users,
Since I'm new to MD, I coded SPC/E water in the NVT emsemble.
Basic ingredients:
(1) Number of water molecules N=216
(2) Mass of O = 16
Mass of H = 1
(3) Box density (Periodic Boundary Condition) is exactly 1g/cc (L =
(4) SPC/E LJ parameters from Berendsen's original 198
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