[gmx-users] CG of molecule in water

Alex alexanderwien2k at gmail.com
Wed Apr 25 07:19:24 CEST 2018

Dear all,
Just suppose the system of course-grained (CG) study is a molecule in
water. The bonded and nonbonded CG parameters for molecule are available in
the format of table_b1.xvg, table_b2.xvg, table_a1.xvg, table_A_A.xvg,
table_A_B.xvg ... . The parametrization has been performed in the pure
molecule phase without water. In the another side the water CG parameters
are available also in the table_W.xvg ... format parametrized in the pure
water phase.
Now, for the CG study of molecule in water, I was wondering if I can just
mix the molecule and water and use those table which have been parametrized
separately in pure phases, and just let the combination rule governs on the
interaction of molecule and water, similar to the atomistic simulation?
Or I have to parametrize them (obtain the tables for molecule and water) in
the presence of each others?

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