[gmx-users] tabulated potentials and pairs
mbx0009 at yahoo.com
Fri Jul 25 20:19:21 CEST 2008
I simulate a protein in water, and use AMBER03 parameters plus a tabulated
potential for the Coulomb interactions. Next to the table.xvg file that i provide,
mdrun seems to require a second file called tablep.xvg, which is supposed to
contain the corrsponding tabulated pair interactions.
For now I just copied table.xvg to tablep.xvg, and that seems to work,
but I wonder if for the pairs that are defined in my topology file (from
grompp) Coulomb interactions will be scaled automatically,
or whether I have to scale the values in tablep.xvg myself ??
(I understand AMBER03 scales Coulomb 1-4 interactions by a factor 0.8333)
thanks in advance for any help!
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