On 8/06/2012 1:09 PM, Sanku M wrote:
Hi,
I am trying to use a table potential implementing
Weeks-Chandler-Anderson (WCA) interaction between a solute and all
atoms of a solvent like TIP3P water ( with nonzero interaction in the
Hydrogen atoms) . But, I am having a trouble in specifying energy
groups required for table potential.
Here is the problem:
I have two atom types in water : OW and HW. and one atom type in
solute : POL
Now, I want to use two Table potentials with WCA interactions between
a) POL HW and b) POL OW
So, I created two table potential files: table_POL_HW.xvg and
table_POL_OW.xvg
and then
in the .mdp file, I specified
energygrps = POL OW HW
energygrps_table = POL OW POL HW
But, compiling the .mdp file using grompp ( version 4.5.4) gives me
following error
Fatal error:
atoms 33 and 34 in charge group 1 of molecule type 'SOL' are in
different energy groups
Clearly, using OW and HW as separate energy groups is causing the problem.
So, I am looking for an option on how I can use the table potential
between solute and each atoms of solvent.
Energy groups can only be unions of complete charge groups. So your
energy groups require that you split the solvent charge group. The
solvent charge groups are defined in its [moleculetype]. Splitting will
mean that you will get integration artefacts at the cut-off unless you
use a proper long-ranged electrostatic method (i.e. an Ewald family method).
Mark
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